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PUBCHEM-ZINC06117444

 MMsINC code: MMs03546463
Type: Neutral
Formula: C16H15Cl2N
SMILES:   Clc1cc(ccc1Cl)C1CCC(N)c2c1cccc2
InChI:   InChI=1/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.209 g/mol  logS: -5.0617  SlogP: 5.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224274  Sterimol/B1: 2.48024  Sterimol/B2: 3.2579  Sterimol/B3: 5.74176
  Sterimol/B4: 7.46729  Sterimol/L: 13.0343 
 
 Surface and Volume Properties
  Accessible surface: 486.466  Positive charged surface: 235.068  Negative charged surface: 251.398  Volume: 268.875
  Hydrophobic surface: 439.591  Hydrophilic surface: 46.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03546464
PUBCHEM-ZINC06117444