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


ENAMINE-ZINC02290278

 MMsINC code: MMs01249397
Type: Neutral
Formula: C23H23N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H23N5O2/c24-21-19(23(29)25-13-16-9-6-12-30-16)20-22(27-18-11-5-4-10-17(18)26-20)28(21)14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14,24H2,(H,25,29)/t16-/m1/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)=113.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.1876  SlogP: 3.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147962  Sterimol/B1: 2.42768  Sterimol/B2: 2.97569  Sterimol/B3: 6.92092
  Sterimol/B4: 11.46  Sterimol/L: 15.4258 
 
 Surface and Volume Properties
  Accessible surface: 692.758  Positive charged surface: 450.209  Negative charged surface: 242.549  Volume: 386.125
  Hydrophobic surface: 560.281  Hydrophilic surface: 132.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.