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ENAMINE-ZINC05442851

 MMsINC code: MMs01612788
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1N(CCCC(=O)NC2CCCc3c2cccc3)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C26H24N2O3/c29-23(27-22-14-5-8-17-7-1-2-11-19(17)22)15-6-16-28-25(30)20-12-3-9-18-10-4-13-21(24(18)20)26(28)31/h1-4,7,9-13,22H,5-6,8,14-16H2,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.73763  SlogP: 4.50527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414326  Sterimol/B1: 2.53038  Sterimol/B2: 3.09422  Sterimol/B3: 4.41783
  Sterimol/B4: 7.85646  Sterimol/L: 19.2045 
 
 Surface and Volume Properties
  Accessible surface: 688.506  Positive charged surface: 415.759  Negative charged surface: 261.939  Volume: 397.25
  Hydrophobic surface: 593.028  Hydrophilic surface: 95.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.