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PUBCHEM-ZINC00237244

 MMsINC code: MMs02643525
Type: Neutral
Formula: C12H16Cl2N2
SMILES:   Clc1cc(ccc1Cl)CN1CCN(CC1)C
InChI:   InChI=1/C12H16Cl2N2/c1-15-4-6-16(7-5-15)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.18 g/mol  logS: -2.77164  SlogP: 3.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121418  Sterimol/B1: 3.0076  Sterimol/B2: 3.60052  Sterimol/B3: 4.00644
  Sterimol/B4: 5.06062  Sterimol/L: 14.3112 
 
 Surface and Volume Properties
  Accessible surface: 466.463  Positive charged surface: 295.537  Negative charged surface: 170.926  Volume: 239.625
  Hydrophobic surface: 456.549  Hydrophilic surface: 9.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02643526
PUBCHEM-ZINC00237244