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COMGENEX-ZINC04594176

 MMsINC code: MMs01151204
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(=O)Nc1ccc(cc1)C)C1CC1
InChI:   InChI=1/C23H32N4O2/c1-17(2)14-26(15-21-6-5-13-25(21)4)22(28)16-27(20-11-12-20)23(29)24-19-9-7-18(3)8-10-19/h5-10,13,17,20H,11-12,14-16H2,1-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.40388  SlogP: 4.64022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128958  Sterimol/B1: 2.72824  Sterimol/B2: 5.17196  Sterimol/B3: 5.95458
  Sterimol/B4: 6.92085  Sterimol/L: 18.7316 
 
 Surface and Volume Properties
  Accessible surface: 691.223  Positive charged surface: 453.744  Negative charged surface: 237.478  Volume: 414.75
  Hydrophobic surface: 552.901  Hydrophilic surface: 138.322
 
 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.