logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC05433654

 MMsINC code: MMs00037458
Type: Neutral
Formula: C25H23N5O5
SMILES:   O1C2C(OCC2OC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C25H23N5O5/c1-32-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-33-23-21(14-34-22(20)23)35-25(31)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,28,31)(H,27,29,30)/t20-,21+,22+,23+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=110.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.489 g/mol  logS: -6.13864  SlogP: 3.21928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139601  Sterimol/B1: 2.98355  Sterimol/B2: 4.41675  Sterimol/B3: 4.70643
  Sterimol/B4: 6.54997  Sterimol/L: 26.4105 
 
 Surface and Volume Properties
  Accessible surface: 801.267  Positive charged surface: 546.286  Negative charged surface: 248.467  Volume: 433.125
  Hydrophobic surface: 586.955  Hydrophilic surface: 214.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.