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PUBCHEM-ZINC00971644

 MMsINC code: MMs02746740
Type: Neutral
Formula: C18H16Cl2N2O
SMILES:   Clc1ccc(cc1)C(OC(n1ccnc1)C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H16Cl2N2O/c1-13(22-11-10-21-12-22)23-18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,18H,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.245 g/mol  logS: -5.23807  SlogP: 5.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223761  Sterimol/B1: 3.73417  Sterimol/B2: 4.00196  Sterimol/B3: 4.90959
  Sterimol/B4: 8.9818  Sterimol/L: 13.3671 
 
 Surface and Volume Properties
  Accessible surface: 574.015  Positive charged surface: 283.761  Negative charged surface: 290.254  Volume: 319
  Hydrophobic surface: 519.732  Hydrophilic surface: 54.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.