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COMGENEX-ZINC04591411

 MMsINC code: MMs01150840
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccccc1CC)-c1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-2-15-9-6-7-12-17(15)22-21(26)25-14-8-13-18(25)20-23-19(24-27-20)16-10-4-3-5-11-16/h3-7,9-12,18H,2,8,13-14H2,1H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -6.11702  SlogP: 4.76347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100216  Sterimol/B1: 2.80555  Sterimol/B2: 5.25647  Sterimol/B3: 6.24765
  Sterimol/B4: 6.32361  Sterimol/L: 17.2381 
 
 Surface and Volume Properties
  Accessible surface: 645.244  Positive charged surface: 393.141  Negative charged surface: 252.103  Volume: 354
  Hydrophobic surface: 562.054  Hydrophilic surface: 83.19
 
 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.