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COMGENEX-ZINC06712930

 MMsINC code: MMs01192169
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C1CC1)c1cc(ccc1)C
InChI:   InChI=1/C25H33N3O2/c1-17(2)13-24(29)26-21-9-12-23(27(4)5)20(15-21)16-28(22-10-11-22)25(30)19-8-6-7-18(3)14-19/h6-9,12,14-15,17,22H,10-11,13,16H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.58829  SlogP: 5.11682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231686  Sterimol/B1: 2.26854  Sterimol/B2: 4.28543  Sterimol/B3: 6.16072
  Sterimol/B4: 11.1813  Sterimol/L: 17.2418 
 
 Surface and Volume Properties
  Accessible surface: 735.168  Positive charged surface: 521.526  Negative charged surface: 213.642  Volume: 424.375
  Hydrophobic surface: 594.954  Hydrophilic surface: 140.214
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.