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PUBCHEM-ZINC03686304

 MMsINC code: MMs03041550
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C19H23ClN2/c1-15-5-2-6-16(13-15)19(17-7-3-8-18(20)14-17)22-11-4-9-21-10-12-22/h2-3,5-8,13-14,19,21H,4,9-12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.34999  SlogP: 4.12862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229465  Sterimol/B1: 2.85359  Sterimol/B2: 4.47518  Sterimol/B3: 5.68912
  Sterimol/B4: 7.7618  Sterimol/L: 13.1416 
 
 Surface and Volume Properties
  Accessible surface: 553.238  Positive charged surface: 354.172  Negative charged surface: 199.066  Volume: 320.625
  Hydrophobic surface: 525.528  Hydrophilic surface: 27.71
 
 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


MMs03041551
PUBCHEM-ZINC03686304