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PUBCHEM-ZINC06036539

 MMsINC code: MMs03506406
Type: Ionized
Formula: C19H28N2+2
SMILES:   [NH+](Cc1ccccc1)(Cc1ccccc1)CC([NH+](C)C)C
InChI:   InChI=1/C19H26N2/c1-17(20(2)3)14-21(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -3.20055  SlogP: 1.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266913  Sterimol/B1: 2.30041  Sterimol/B2: 3.61928  Sterimol/B3: 4.77367
  Sterimol/B4: 8.71992  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 536.513  Positive charged surface: 390.213  Negative charged surface: 146.3  Volume: 331.5
  Hydrophobic surface: 475.611  Hydrophilic surface: 60.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03506405
PUBCHEM-ZINC06036539