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CHEMDIV-ZINC05083412

 MMsINC code: MMs00988523
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(ccc1NC(=O)Cn1ncc2c1-c1cc(ccc1OC2)C)C
InChI:   InChI=1/C20H18ClN3O2/c1-12-4-6-18-15(7-12)20-14(11-26-18)9-22-24(20)10-19(25)23-17-5-3-13(2)8-16(17)21/h3-9H,10-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.96145  SlogP: 4.88424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126344  Sterimol/B1: 2.37902  Sterimol/B2: 4.05565  Sterimol/B3: 5.02316
  Sterimol/B4: 9.38722  Sterimol/L: 15.5357 
 
 Surface and Volume Properties
  Accessible surface: 605.451  Positive charged surface: 359.677  Negative charged surface: 245.774  Volume: 339.625
  Hydrophobic surface: 529.221  Hydrophilic surface: 76.23
 
 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.