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PUBCHEM-ZINC00295327

 MMsINC code: MMs02651365
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1ccc(N2CCN(CC2)Cc2ccc(cc2)CC)cc1
InChI:   InChI=1/C19H23ClN2/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.85035  SlogP: 4.49097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667622  Sterimol/B1: 3.35455  Sterimol/B2: 3.62912  Sterimol/B3: 3.95471
  Sterimol/B4: 5.45778  Sterimol/L: 19.0797 
 
 Surface and Volume Properties
  Accessible surface: 581.537  Positive charged surface: 365.33  Negative charged surface: 216.206  Volume: 322.5
  Hydrophobic surface: 540.652  Hydrophilic surface: 40.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02651366
PUBCHEM-ZINC00295327