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PUBCHEM-ZINC00696035

 MMsINC code: MMs02730109
Type: Neutral
Formula: C20H19Cl2N3O2
SMILES:   Clc1ccccc1Cn1nc(NC(=O)C(Oc2ccc(Cl)cc2C)C)cc1
InChI:   InChI=1/C20H19Cl2N3O2/c1-13-11-16(21)7-8-18(13)27-14(2)20(26)23-19-9-10-25(24-19)12-15-5-3-4-6-17(15)22/h3-11,14H,12H2,1-2H3,(H,23,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.297 g/mol  logS: -5.79716  SlogP: 5.21902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047506  Sterimol/B1: 2.74193  Sterimol/B2: 3.31918  Sterimol/B3: 4.65069
  Sterimol/B4: 6.55194  Sterimol/L: 19.6015 
 
 Surface and Volume Properties
  Accessible surface: 673.632  Positive charged surface: 341.72  Negative charged surface: 331.912  Volume: 366.125
  Hydrophobic surface: 568.055  Hydrophilic surface: 105.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.