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CHEMDIV-ZINC04789837

 MMsINC code: MMs00955628
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccc(cc1)CCN1C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H20ClN3O2/c24-18-9-7-16(8-10-18)11-13-27-21(19-5-1-2-6-20(19)23(27)29)22(28)26-15-17-4-3-12-25-14-17/h1-10,12,14,21H,11,13,15H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -4.79341  SlogP: 4.15287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464498  Sterimol/B1: 2.2735  Sterimol/B2: 3.52695  Sterimol/B3: 4.45057
  Sterimol/B4: 9.31948  Sterimol/L: 18.8214 
 
 Surface and Volume Properties
  Accessible surface: 688.054  Positive charged surface: 376.51  Negative charged surface: 311.544  Volume: 381.875
  Hydrophobic surface: 603.36  Hydrophilic surface: 84.694
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.