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COMGENEX-ZINC04781564

 MMsINC code: MMs01160192
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CCC)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H32N4O2/c1-5-12-26(23(29)24-21-11-8-17(2)14-18(21)3)16-22(28)27(19-9-10-19)15-20-7-6-13-25(20)4/h6-8,11,13-14,19H,5,9-10,12,15-16H2,1-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.36258  SlogP: 4.70264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13965  Sterimol/B1: 2.20241  Sterimol/B2: 4.13279  Sterimol/B3: 4.89964
  Sterimol/B4: 11.0782  Sterimol/L: 16.0142 
 
 Surface and Volume Properties
  Accessible surface: 699.696  Positive charged surface: 472.188  Negative charged surface: 227.508  Volume: 412.875
  Hydrophobic surface: 582.618  Hydrophilic surface: 117.078
 
 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.