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


PUBCHEM-ZINC06075855

 MMsINC code: MMs03528652
Type: Neutral
Formula: C21H19N3O
SMILES:   O=C(NC(C)c1ccccc1)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)C
InChI:   InChI=1/C21H19N3O/c1-13(15-8-4-3-5-9-15)23-21(25)19-12-17-16-10-6-7-11-18(16)24-20(17)14(2)22-19/h3-13,22H,1-2H3,(H,23,25)/t13-/m0/s1

Download   format file 
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)=112.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.25009  SlogP: 3.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371996  Sterimol/B1: 1.969  Sterimol/B2: 3.49097  Sterimol/B3: 3.88995
  Sterimol/B4: 7.40221  Sterimol/L: 18.3623 
 
 Surface and Volume Properties
  Accessible surface: 604.074  Positive charged surface: 339.689  Negative charged surface: 258.824  Volume: 328
  Hydrophobic surface: 524.837  Hydrophilic surface: 79.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.