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PUBCHEM-ZINC03735319

 MMsINC code: MMs03063477
Type: Neutral
Formula: C19H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C19H18Cl2N2O/c1-2-24-12-4-6-17-15(10-12)13-7-8-22-18(19(13)23-17)14-5-3-11(20)9-16(14)21/h3-6,9-10,18,22-23H,2,7-8H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.272 g/mol  logS: -5.36614  SlogP: 5.20397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650782  Sterimol/B1: 3.54609  Sterimol/B2: 5.12232  Sterimol/B3: 5.21137
  Sterimol/B4: 5.8403  Sterimol/L: 17.4017 
 
 Surface and Volume Properties
  Accessible surface: 594.047  Positive charged surface: 326.871  Negative charged surface: 261.236  Volume: 327
  Hydrophobic surface: 538.308  Hydrophilic surface: 55.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03063478
PUBCHEM-ZINC03735319