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PUBCHEM-ZINC03724279

 MMsINC code: MMs03057422
Type: Neutral
Formula: C17H19ClN2
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1ccccc1
InChI:   InChI=1/C17H19ClN2/c18-16-8-4-7-15(13-16)17(14-5-2-1-3-6-14)20-11-9-19-10-12-20/h1-8,13,17,19H,9-12H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.806 g/mol  logS: -3.6743  SlogP: 3.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300706  Sterimol/B1: 2.40772  Sterimol/B2: 4.28282  Sterimol/B3: 4.4905
  Sterimol/B4: 9.26  Sterimol/L: 10.8402 
 
 Surface and Volume Properties
  Accessible surface: 514.189  Positive charged surface: 312.017  Negative charged surface: 202.172  Volume: 285.375
  Hydrophobic surface: 485.126  Hydrophilic surface: 29.063
 
 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


MMs03057423
PUBCHEM-ZINC03724279