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COMGENEX-ZINC05096374

 MMsINC code: MMs01174382
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1429 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: 0.11889  Sterimol/B1: 2.48808  Sterimol/B2: 6.02493  Sterimol/B3: 6.17109
  Sterimol/B4: 6.46792  Sterimol/L: 18.4353 
 
 Surface and Volume Properties
  Accessible surface: 698.632  Positive charged surface: 466.561  Negative charged surface: 232.071  Volume: 399.625
  Hydrophobic surface: 597.017  Hydrophilic surface: 101.615
 
 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.