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PUBCHEM-ZINC00387541

 MMsINC code: MMs02670769
Type: Ionized
Formula: C19H24N2+2
SMILES:   [NH+]12CC[N+](CC1)(CC2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23N2/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21-14-11-20(12-15-21)13-16-21/h1-10,19H,11-16H2/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.06503  SlogP: 1.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320977  Sterimol/B1: 2.40658  Sterimol/B2: 3.56793  Sterimol/B3: 4.05116
  Sterimol/B4: 9.79032  Sterimol/L: 10.7291 
 
 Surface and Volume Properties
  Accessible surface: 520.881  Positive charged surface: 380.828  Negative charged surface: 140.054  Volume: 306.75
  Hydrophobic surface: 463.246  Hydrophilic surface: 57.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02670768
PUBCHEM-ZINC00387541