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PUBCHEM-ZINC03729151

 MMsINC code: MMs03060185
Type: Ionized
Formula: C19H23Cl2N2+
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCNCC1)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/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.313 g/mol  logS: -5.33204  SlogP: 3.28324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471159  Sterimol/B1: 2.75552  Sterimol/B2: 5.02259  Sterimol/B3: 7.60864
  Sterimol/B4: 8.80607  Sterimol/L: 12.5722 
 
 Surface and Volume Properties
  Accessible surface: 592.203  Positive charged surface: 341.206  Negative charged surface: 250.997  Volume: 344.375
  Hydrophobic surface: 551.976  Hydrophilic surface: 40.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03060184
PUBCHEM-ZINC03729151