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ENAMINE-ZINC02619183

 MMsINC code: MMs01254254
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)NCc1occc1)c1ccccc1
InChI:   InChI=1/C21H19ClN2O3/c22-18-11-5-4-10-17(18)21(26)24-19(15-7-2-1-3-8-15)13-20(25)23-14-16-9-6-12-27-16/h1-12,19H,13-14H2,(H,23,25)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -5.60716  SlogP: 4.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10125  Sterimol/B1: 2.38068  Sterimol/B2: 3.30065  Sterimol/B3: 5.4458
  Sterimol/B4: 11.2143  Sterimol/L: 16.2533 
 
 Surface and Volume Properties
  Accessible surface: 668.363  Positive charged surface: 342.209  Negative charged surface: 326.154  Volume: 356.875
  Hydrophobic surface: 592.56  Hydrophilic surface: 75.803
 
 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.