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CHEMDIV-ZINC02926108

 MMsINC code: MMs00892411
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18ClN3O2/c1-28-18-9-7-17(8-10-18)26-14-25-20-12-15(6-11-21(20)26)22(27)24-13-16-4-2-3-5-19(16)23/h2-12,14H,13H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -6.22115  SlogP: 4.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410523  Sterimol/B1: 2.17819  Sterimol/B2: 3.17143  Sterimol/B3: 5.04541
  Sterimol/B4: 8.8711  Sterimol/L: 17.7568 
 
 Surface and Volume Properties
  Accessible surface: 661.473  Positive charged surface: 372.652  Negative charged surface: 288.821  Volume: 366
  Hydrophobic surface: 577.937  Hydrophilic surface: 83.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.