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COMGENEX-ZINC04358452

 MMsINC code: MMs01132520
Type: Neutral
Formula: C24H28N2O4
SMILES:   o1c2cc(n(c2cc1)Cc1cc(ccc1C)C)C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C24H28N2O4/c1-4-29-24(28)18-7-10-25(11-8-18)23(27)21-14-22-20(9-12-30-22)26(21)15-19-13-16(2)5-6-17(19)3/h5-6,9,12-14,18H,4,7-8,10-11,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.08928  SlogP: 4.58114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762246  Sterimol/B1: 2.32666  Sterimol/B2: 5.43003  Sterimol/B3: 5.9983
  Sterimol/B4: 7.18364  Sterimol/L: 18.22 
 
 Surface and Volume Properties
  Accessible surface: 672.755  Positive charged surface: 446.052  Negative charged surface: 226.704  Volume: 401.375
  Hydrophobic surface: 573.646  Hydrophilic surface: 99.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.