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COMGENEX-ZINC04346471

 MMsINC code: MMs01131698
Type: Neutral
Formula: C27H30N2O2
SMILES:   O=C(Nc1ccccc1Cc1ccccc1)C(NC(=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-20(2)17-26(30)28-25(19-22-13-7-4-8-14-22)27(31)29-24-16-10-9-15-23(24)18-21-11-5-3-6-12-21/h3-16,20,25H,17-19H2,1-2H3,(H,28,30)(H,29,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.63141  SlogP: 4.98944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207083  Sterimol/B1: 2.43822  Sterimol/B2: 5.43888  Sterimol/B3: 5.47731
  Sterimol/B4: 8.33464  Sterimol/L: 16.3842 
 
 Surface and Volume Properties
  Accessible surface: 706.517  Positive charged surface: 428.781  Negative charged surface: 277.736  Volume: 430.375
  Hydrophobic surface: 630.213  Hydrophilic surface: 76.304
 
 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.