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COMGENEX-ZINC05096373

 MMsINC code: MMs01174381
Type: Neutral
Formula: C24H28N2O4
SMILES:   o1c2cc(n(c2cc1C)Cc1ccc(cc1)C)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C24H28N2O4/c1-4-29-24(28)19-6-5-11-25(15-19)23(27)21-13-22-20(12-17(3)30-22)26(21)14-18-9-7-16(2)8-10-18/h7-10,12-13,19H,4-6,11,14-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.92875  SlogP: 4.58114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450833  Sterimol/B1: 3.45294  Sterimol/B2: 3.6655  Sterimol/B3: 4.42503
  Sterimol/B4: 9.11504  Sterimol/L: 17.3465 
 
 Surface and Volume Properties
  Accessible surface: 709.148  Positive charged surface: 481.429  Negative charged surface: 227.719  Volume: 403.625
  Hydrophobic surface: 617.162  Hydrophilic surface: 91.986
 
 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.