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PUBCHEM-ZINC06698114

 MMsINC code: MMs03843118
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1ccc(cc1)-c1oc(cc1)CNCc1cccnc1
InChI:   InChI=1/C17H15ClN2O/c18-15-5-3-14(4-6-15)17-8-7-16(21-17)12-20-11-13-2-1-9-19-10-13/h1-10,20H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.51618  SlogP: 4.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657319  Sterimol/B1: 2.54822  Sterimol/B2: 3.09909  Sterimol/B3: 4.2275
  Sterimol/B4: 6.75814  Sterimol/L: 17.6825 
 
 Surface and Volume Properties
  Accessible surface: 563.529  Positive charged surface: 330.229  Negative charged surface: 233.3  Volume: 285.75
  Hydrophobic surface: 514.045  Hydrophilic surface: 49.484
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03843119
PUBCHEM-ZINC06698114