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ENAMINE-ZINC02653518

 MMsINC code: MMs01277051
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C(NC1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H19ClN2O2/c25-19-7-3-1-5-16(19)18-13-26-22(14-9-11-15(12-10-14)24(28)29)23-21(18)17-6-2-4-8-20(17)27-23/h1-12,18,22,26-27H,13H2,(H,28,29)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -5.86612  SlogP: 5.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109127  Sterimol/B1: 3.36981  Sterimol/B2: 4.17797  Sterimol/B3: 4.77582
  Sterimol/B4: 8.16066  Sterimol/L: 17.5371 
 
 Surface and Volume Properties
  Accessible surface: 629.84  Positive charged surface: 326.969  Negative charged surface: 299.285  Volume: 372.125
  Hydrophobic surface: 502.01  Hydrophilic surface: 127.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.