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PUBCHEM-ZINC06257643

 MMsINC code: MMs03643274
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1cccnc1
InChI:   InChI=1/C16H18ClN3/c17-15-5-3-13(4-6-15)16(14-2-1-7-19-12-14)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -2.41616  SlogP: 2.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235778  Sterimol/B1: 2.66732  Sterimol/B2: 3.29853  Sterimol/B3: 4.17709
  Sterimol/B4: 9.50642  Sterimol/L: 12.5239 
 
 Surface and Volume Properties
  Accessible surface: 505.983  Positive charged surface: 332.941  Negative charged surface: 173.042  Volume: 280.375
  Hydrophobic surface: 458.237  Hydrophilic surface: 47.746
 
 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


MMs03643275
PUBCHEM-ZINC06257643