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COMGENEX-ZINC04572624

 MMsINC code: MMs01147812
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C(CC)(C)C)Cc1cc(ccc1)C(=O)NC(CC)C
InChI:   InChI=1/C25H32N2O3/c1-6-17(3)26-24(29)19-10-8-9-18(13-19)15-27-21-14-20(25(4,5)7-2)11-12-22(21)30-16-23(27)28/h8-14,17H,6-7,15-16H2,1-5H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.98522  SlogP: 5.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153345  Sterimol/B1: 2.51963  Sterimol/B2: 5.80112  Sterimol/B3: 6.02695
  Sterimol/B4: 7.60252  Sterimol/L: 14.5314 
 
 Surface and Volume Properties
  Accessible surface: 691.729  Positive charged surface: 464.31  Negative charged surface: 227.42  Volume: 418.25
  Hydrophobic surface: 530.711  Hydrophilic surface: 161.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.