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PUBCHEM-ZINC05804452

 MMsINC code: MMs03392503
Type: Neutral
Formula: C18H22N3O+
SMILES:   o1cccc1CNc1cc2[nH]c[n+](c2cc1)C1CCCCC1
InChI:   InChI=1/C18H21N3O/c1-2-5-15(6-3-1)21-13-20-17-11-14(8-9-18(17)21)19-12-16-7-4-10-22-16/h4,7-11,13,15,19H,1-3,5-6,12H2/p+1

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Potential Energy
Epot(MMFF94)=52.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.46127  SlogP: 4.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466394  Sterimol/B1: 3.15256  Sterimol/B2: 3.17112  Sterimol/B3: 4.10148
  Sterimol/B4: 5.25781  Sterimol/L: 18.4464 
 
 Surface and Volume Properties
  Accessible surface: 572.451  Positive charged surface: 391.443  Negative charged surface: 181.008  Volume: 302.75
  Hydrophobic surface: 478.084  Hydrophilic surface: 94.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.