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PUBCHEM-ZINC04700180

 MMsINC code: MMs03159880
Type: Neutral
Formula: C18H19ClN2O
SMILES:   Clc1cc(ccc1)CN1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C18H19ClN2O/c19-17-8-4-5-15(13-17)14-20-9-11-21(12-10-20)18(22)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.816 g/mol  logS: -3.97394  SlogP: 3.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928258  Sterimol/B1: 3.37798  Sterimol/B2: 3.48855  Sterimol/B3: 3.72456
  Sterimol/B4: 7.09955  Sterimol/L: 14.6966 
 
 Surface and Volume Properties
  Accessible surface: 558.544  Positive charged surface: 322.037  Negative charged surface: 236.508  Volume: 302.375
  Hydrophobic surface: 518.36  Hydrophilic surface: 40.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03159881
PUBCHEM-ZINC04700180