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PUBCHEM-ZINC06897140

 MMsINC code: MMs03894738
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-14-6-4-13(5-7-14)16(15-3-1-2-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -2.56908  SlogP: 2.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231492  Sterimol/B1: 2.92171  Sterimol/B2: 3.11981  Sterimol/B3: 4.45815
  Sterimol/B4: 9.53366  Sterimol/L: 12.2873 
 
 Surface and Volume Properties
  Accessible surface: 512.646  Positive charged surface: 336.577  Negative charged surface: 176.069  Volume: 280.375
  Hydrophobic surface: 480.506  Hydrophilic surface: 32.14
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03894739
PUBCHEM-ZINC06897140