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PUBCHEM-ZINC04678416

 MMsINC code: MMs03153789
Type: Neutral
Formula: C18H17Cl2N3O
SMILES:   Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1cc(OC)ccc1
InChI:   InChI=1/C18H17Cl2N3O/c1-23-17(13-4-3-5-14(9-13)24-2)11-22-18(23)21-10-12-6-7-15(19)16(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.26 g/mol  logS: -5.96335  SlogP: 5.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380739  Sterimol/B1: 3.47701  Sterimol/B2: 4.02185  Sterimol/B3: 4.49312
  Sterimol/B4: 5.95692  Sterimol/L: 18.8253 
 
 Surface and Volume Properties
  Accessible surface: 610.511  Positive charged surface: 357.08  Negative charged surface: 253.431  Volume: 330.375
  Hydrophobic surface: 560.447  Hydrophilic surface: 50.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.