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CHEMBLOCK-ZINC00110808

MMsINC code: MMs00499346

Type: Neutral
Formula: C18H19Cl2NO
SMILES:   Clc1c(c2CN(COc2cc1C)CCc1ccc(Cl)cc1)C
InChI:   InChI=1/C18H19Cl2NO/c1-12-9-17-16(13(2)18(12)20)10-21(11-22-17)8-7-14-3-5-15(19)6-4-14/h3-6,9H,7-8,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.262 g/mol  logS: -4.77994  SlogP: 5.27121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410631  Sterimol/B1: 2.95146  Sterimol/B2: 3.15019  Sterimol/B3: 3.60462
  Sterimol/B4: 5.80598  Sterimol/L: 18.5969 
 
 Surface and Volume Properties
  Accessible surface: 574.628  Positive charged surface: 301.971  Negative charged surface: 272.656  Volume: 315
  Hydrophobic surface: 546.3  Hydrophilic surface: 28.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.