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CHEMDIV-ZINC01207004

 MMsINC code: MMs00864289
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18ClN3O2/c1-2-28-20-11-10-15(13-17(20)23)22(27)24-16-7-5-6-14(12-16)21-25-18-8-3-4-9-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=94.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -7.57211  SlogP: 5.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108873  Sterimol/B1: 2.94968  Sterimol/B2: 3.48809  Sterimol/B3: 4.30098
  Sterimol/B4: 8.06046  Sterimol/L: 20.4497 
 
 Surface and Volume Properties
  Accessible surface: 677.273  Positive charged surface: 363.832  Negative charged surface: 313.441  Volume: 362.375
  Hydrophobic surface: 579.563  Hydrophilic surface: 97.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.