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PUBCHEM-ZINC03699298

 MMsINC code: MMs03047876
Type: Neutral
Formula: C19H22Cl2N2
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1ccccc1C
InChI:   InChI=1/C19H22Cl2N2/c1-14-5-2-3-6-16(14)19(23-11-4-9-22-10-12-23)15-7-8-17(20)18(21)13-15/h2-3,5-8,13,19,22H,4,9-12H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.305 g/mol  logS: -5.08428  SlogP: 4.78202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306246  Sterimol/B1: 2.32664  Sterimol/B2: 4.28061  Sterimol/B3: 6.90692
  Sterimol/B4: 8.26638  Sterimol/L: 12.1566 
 
 Surface and Volume Properties
  Accessible surface: 554.556  Positive charged surface: 316.015  Negative charged surface: 238.542  Volume: 334
  Hydrophobic surface: 533.879  Hydrophilic surface: 20.677
 
 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


MMs03047877
PUBCHEM-ZINC03699298