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COMGENEX-ZINC04378934

 MMsINC code: MMs01134687
Type: Neutral
Formula: C24H28N2O4
SMILES:   o1c2cc(n(c2cc1)CCCc1ccccc1)C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C24H28N2O4/c1-2-29-24(28)19-10-14-25(15-11-19)23(27)21-17-22-20(12-16-30-22)26(21)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,12,16-17,19H,2,6,9-11,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.40468  SlogP: 4.54877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446215  Sterimol/B1: 3.34584  Sterimol/B2: 4.09193  Sterimol/B3: 4.90422
  Sterimol/B4: 7.79529  Sterimol/L: 21.5005 
 
 Surface and Volume Properties
  Accessible surface: 729.308  Positive charged surface: 478.075  Negative charged surface: 251.232  Volume: 405.25
  Hydrophobic surface: 639.097  Hydrophilic surface: 90.211
 
 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.