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COMGENEX-ZINC00748183

 MMsINC code: MMs01127336
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NCc1ccccc1)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-24(2,3)16-22(28)26-19-11-12-21(27-13-7-8-14-27)20(15-19)23(29)25-17-18-9-5-4-6-10-18/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.73558  SlogP: 4.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825533  Sterimol/B1: 3.47627  Sterimol/B2: 3.90503  Sterimol/B3: 4.71097
  Sterimol/B4: 7.97897  Sterimol/L: 16.5117 
 
 Surface and Volume Properties
  Accessible surface: 700.449  Positive charged surface: 499.813  Negative charged surface: 200.636  Volume: 406.75
  Hydrophobic surface: 578.434  Hydrophilic surface: 122.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.