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PUBCHEM-ZINC03729151

 MMsINC code: MMs03060184
Type: Neutral
Formula: C19H22Cl2N2
SMILES:   Clc1cc(ccc1Cl)C(N1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H22Cl2N2/c1-13-3-4-14(2)16(11-13)19(23-9-7-22-8-10-23)15-5-6-17(20)18(21)12-15/h3-6,11-12,19,22H,7-10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.305 g/mol  logS: -5.35643  SlogP: 4.70034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405594  Sterimol/B1: 3.86577  Sterimol/B2: 4.57956  Sterimol/B3: 6.48953
  Sterimol/B4: 7.80839  Sterimol/L: 11.7558 
 
 Surface and Volume Properties
  Accessible surface: 575.483  Positive charged surface: 336.543  Negative charged surface: 238.939  Volume: 336
  Hydrophobic surface: 543.147  Hydrophilic surface: 32.336
 
 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


MMs03060185
PUBCHEM-ZINC03729151