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PUBCHEM-ZINC03699289

 MMsINC code: MMs03047871
Type: Ionized
Formula: C19H24Cl2N2O+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cc(OC)ccc1
InChI:   InChI=1/C19H22Cl2N2O/c1-24-16-5-2-4-14(12-16)19(23-10-3-8-22-9-11-23)15-6-7-17(20)18(21)13-15/h2,4-7,12-13,19,22H,3,8-11H2,1H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.32 g/mol  logS: -4.61196  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184633  Sterimol/B1: 2.93957  Sterimol/B2: 4.39802  Sterimol/B3: 5.43266
  Sterimol/B4: 9.47568  Sterimol/L: 14.1792 
 
 Surface and Volume Properties
  Accessible surface: 606.134  Positive charged surface: 394.194  Negative charged surface: 211.939  Volume: 353.875
  Hydrophobic surface: 535.843  Hydrophilic surface: 70.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03047870
PUBCHEM-ZINC03699289