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PUBCHEM-ZINC00075282

 MMsINC code: MMs02631722
Type: Ionized
Formula: C19H22N3+
SMILES:   [NH+]1(CCCC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C19H21N3/c1-14-18(16-8-2-3-9-17(16)21-14)19(22-11-4-5-12-22)15-7-6-10-20-13-15/h2-3,6-10,13,19,21H,4-5,11-12H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -2.89737  SlogP: 2.73492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383885  Sterimol/B1: 2.41817  Sterimol/B2: 5.8987  Sterimol/B3: 6.44899
  Sterimol/B4: 7.33576  Sterimol/L: 13.1079 
 
 Surface and Volume Properties
  Accessible surface: 533.41  Positive charged surface: 371.742  Negative charged surface: 160.567  Volume: 309
  Hydrophobic surface: 478.082  Hydrophilic surface: 55.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02631721
PUBCHEM-ZINC00075282