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PUBCHEM-ZINC06247183

 MMsINC code: MMs03636845
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCNCC1)C(Cc1ncccc1)c1ccc(cc1)CC
InChI:   InChI=1/C19H25N3/c1-2-16-6-8-17(9-7-16)19(22-13-11-20-12-14-22)15-18-5-3-4-10-21-18/h3-10,19-20H,2,11-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.86101  SlogP: 1.51134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109954  Sterimol/B1: 3.68325  Sterimol/B2: 4.08189  Sterimol/B3: 4.34367
  Sterimol/B4: 6.93064  Sterimol/L: 16.445 
 
 Surface and Volume Properties
  Accessible surface: 564.425  Positive charged surface: 422.862  Negative charged surface: 141.563  Volume: 325
  Hydrophobic surface: 505.429  Hydrophilic surface: 58.996
 
 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:


MMs03636844
PUBCHEM-ZINC06247183