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COMGENEX-ZINC04378899

 MMsINC code: MMs01134665
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-2-15-10-12-17(13-11-15)22-21(26)25-14-6-9-18(25)20-23-19(24-27-20)16-7-4-3-5-8-16/h3-5,7-8,10-13,18H,2,6,9,14H2,1H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -6.43047  SlogP: 4.76347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545938  Sterimol/B1: 2.91717  Sterimol/B2: 3.09154  Sterimol/B3: 4.47517
  Sterimol/B4: 9.89132  Sterimol/L: 16.8208 
 
 Surface and Volume Properties
  Accessible surface: 659.106  Positive charged surface: 409.434  Negative charged surface: 249.672  Volume: 354.75
  Hydrophobic surface: 564.105  Hydrophilic surface: 95.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.