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ENAMINE-ZINC02633158

 MMsINC code: MMs01263691
Type: Neutral
Formula: C26H24N4O4
SMILES:   O=C1N(C(C(=O)Nc2ccc(NC(=O)C)cc2)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N4O4/c1-17(23(32)28-22-15-13-21(14-16-22)27-18(2)31)30-24(33)26(29-25(30)34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,31)(H,28,32)(H,29,34)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.502 g/mol  logS: -6.10338  SlogP: 3.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626233  Sterimol/B1: 2.02817  Sterimol/B2: 3.67897  Sterimol/B3: 4.37267
  Sterimol/B4: 10.0329  Sterimol/L: 20.8758 
 
 Surface and Volume Properties
  Accessible surface: 739.726  Positive charged surface: 414.594  Negative charged surface: 325.131  Volume: 428.75
  Hydrophobic surface: 585.36  Hydrophilic surface: 154.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.