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ANALYTICONDISCOVERY-ZINC04237252

 MMsINC code: MMs00033136
Type: Neutral
Formula: C25H22ClN3O2
SMILES:   Clc1ccc(cc1)\C=C\C1=CC=C2N(CC3CC2CN(C3)C(=O)c2ccncc2)C1=O
InChI:   InChI=1/C25H22ClN3O2/c26-22-6-2-17(3-7-22)1-4-19-5-8-23-21-13-18(15-29(23)25(19)31)14-28(16-21)24(30)20-9-11-27-12-10-20/h1-12,18,21H,13-16H2/b4-1+/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.923 g/mol  logS: -5.1228  SlogP: 4.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111989  Sterimol/B1: 3.18633  Sterimol/B2: 5.45374  Sterimol/B3: 5.71836
  Sterimol/B4: 6.10208  Sterimol/L: 17.2428 
 
 Surface and Volume Properties
  Accessible surface: 658.025  Positive charged surface: 399.526  Negative charged surface: 258.499  Volume: 398.125
  Hydrophobic surface: 600.358  Hydrophilic surface: 57.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.