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PUBCHEM-ZINC05394896

 MMsINC code: MMs03257123
Type: Neutral
Formula: C17H19ClN2
SMILES:   Clc1ccc(cc1)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C17H19ClN2/c18-16-8-6-14(7-9-16)13-20-11-2-1-5-17(20)15-4-3-10-19-12-15/h3-4,6-10,12,17H,1-2,5,11,13H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.806 g/mol  logS: -3.25453  SlogP: 4.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143721  Sterimol/B1: 2.76189  Sterimol/B2: 3.23037  Sterimol/B3: 3.89694
  Sterimol/B4: 7.61588  Sterimol/L: 14.2771 
 
 Surface and Volume Properties
  Accessible surface: 510.88  Positive charged surface: 314.973  Negative charged surface: 195.907  Volume: 284.625
  Hydrophobic surface: 491.055  Hydrophilic surface: 19.825
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03257124
PUBCHEM-ZINC05394896