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PUBCHEM-ZINC03729010

 MMsINC code: MMs03060060
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1ccc(cc1C)C
InChI:   InChI=1/C19H23ClN2/c1-14-6-7-18(15(2)12-14)19(22-10-8-21-9-11-22)16-4-3-5-17(20)13-16/h3-7,12-13,19,21H,8-11H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.62214  SlogP: 4.04694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271454  Sterimol/B1: 4.68254  Sterimol/B2: 4.68842  Sterimol/B3: 5.51134
  Sterimol/B4: 7.35445  Sterimol/L: 13.2766 
 
 Surface and Volume Properties
  Accessible surface: 560.273  Positive charged surface: 357.57  Negative charged surface: 202.702  Volume: 320.875
  Hydrophobic surface: 527.402  Hydrophilic surface: 32.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03060061
PUBCHEM-ZINC03729010