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COMGENEX-ZINC00739812

 MMsINC code: MMs01126270
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(C)C)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C23H32N4O2/c1-5-18-8-6-9-19(14-18)24-23(29)26(17(2)3)16-22(28)27(20-11-12-20)15-21-10-7-13-25(21)4/h6-10,13-14,17,20H,5,11-12,15-16H2,1-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.84277  SlogP: 4.64657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921606  Sterimol/B1: 3.77156  Sterimol/B2: 4.5854  Sterimol/B3: 4.89154
  Sterimol/B4: 5.66483  Sterimol/L: 19.4682 
 
 Surface and Volume Properties
  Accessible surface: 685.702  Positive charged surface: 458.147  Negative charged surface: 227.555  Volume: 411.75
  Hydrophobic surface: 525.385  Hydrophilic surface: 160.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.