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PUBCHEM-ZINC06247189

 MMsINC code: MMs03636853
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)CC)c1ncc(cc1)C
InChI:   InChI=1/C19H25N3/c1-3-16-5-7-17(8-6-16)19(22-12-10-20-11-13-22)18-9-4-15(2)14-21-18/h4-9,14,19-20H,3,10-13H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.96001  SlogP: 1.62539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133005  Sterimol/B1: 3.45482  Sterimol/B2: 3.9797  Sterimol/B3: 5.70706
  Sterimol/B4: 7.36333  Sterimol/L: 14.1233 
 
 Surface and Volume Properties
  Accessible surface: 579.88  Positive charged surface: 444.253  Negative charged surface: 135.627  Volume: 326.5
  Hydrophobic surface: 514.821  Hydrophilic surface: 65.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03636852
PUBCHEM-ZINC06247189