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COMGENEX-ZINC06724425

 MMsINC code: MMs01195050
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CC(C)C)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-17(2)15-23(28)26-20-11-12-22(27-13-7-8-14-27)21(16-20)24(29)25-18(3)19-9-5-4-6-10-19/h4-6,9-12,16-18H,7-8,13-15H2,1-3H3,(H,25,29)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.54757  SlogP: 4.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096811  Sterimol/B1: 2.93114  Sterimol/B2: 3.04656  Sterimol/B3: 4.24287
  Sterimol/B4: 11.0562  Sterimol/L: 16.5737 
 
 Surface and Volume Properties
  Accessible surface: 712.339  Positive charged surface: 490.712  Negative charged surface: 221.627  Volume: 408.625
  Hydrophobic surface: 586.835  Hydrophilic surface: 125.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.