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


CHEMBLOCK-ZINC04690265

 MMsINC code: MMs00569805
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(C(=O)C(NC(=O)Cn1nc(nn1)-c1ccc(cc1)C)Cc1ccccc1)CC
InChI:   InChI=1/C21H23N5O3/c1-3-29-21(28)18(13-16-7-5-4-6-8-16)22-19(27)14-26-24-20(23-25-26)17-11-9-15(2)10-12-17/h4-12,18H,3,13-14H2,1-2H3,(H,22,27)/t18-/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)=87.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -5.12637  SlogP: 2.20549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840288  Sterimol/B1: 2.45075  Sterimol/B2: 2.4796  Sterimol/B3: 6.23149
  Sterimol/B4: 10.7138  Sterimol/L: 19.1682 
 
 Surface and Volume Properties
  Accessible surface: 719.02  Positive charged surface: 426.876  Negative charged surface: 292.144  Volume: 379.25
  Hydrophobic surface: 573.493  Hydrophilic surface: 145.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.