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CHEMDIV-ZINC05055070

 MMsINC code: MMs00984165
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1ccc(cc1)CN1c2ncccc2C(=O)N(Cc2ccc(cc2)C)C1=O
InChI:   InChI=1/C22H18ClN3O2/c1-15-4-6-16(7-5-15)14-26-21(27)19-3-2-12-24-20(19)25(22(26)28)13-17-8-10-18(23)11-9-17/h2-12H,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -5.52305  SlogP: 5.35882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960567  Sterimol/B1: 2.56023  Sterimol/B2: 4.65069  Sterimol/B3: 5.45541
  Sterimol/B4: 7.36465  Sterimol/L: 17.6696 
 
 Surface and Volume Properties
  Accessible surface: 635.089  Positive charged surface: 354.416  Negative charged surface: 280.673  Volume: 363
  Hydrophobic surface: 569.284  Hydrophilic surface: 65.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.