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COMGENEX-ZINC06775636

 MMsINC code: MMs01207827
Type: Neutral
Formula: C24H27N3O3
SMILES:   o1cccc1C(=O)N(C(C)(C)C)CC(=O)N1CCn2c(ccc2)C1c1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-24(2,3)27(23(29)20-12-8-16-30-20)17-21(28)26-15-14-25-13-7-11-19(25)22(26)18-9-5-4-6-10-18/h4-13,16,22H,14-15,17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.39959  SlogP: 4.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160132  Sterimol/B1: 2.52787  Sterimol/B2: 3.06198  Sterimol/B3: 6.23881
  Sterimol/B4: 8.08103  Sterimol/L: 16.7137 
 
 Surface and Volume Properties
  Accessible surface: 629.048  Positive charged surface: 395.916  Negative charged surface: 233.132  Volume: 396.375
  Hydrophobic surface: 531.065  Hydrophilic surface: 97.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.