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PUBCHEM-ZINC01996725

 MMsINC code: MMs02839623
Type: Ionized
Formula: C19H23N2O+
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)C1CCC[NH+](C1)C
InChI:   InChI=1/C19H22N2O/c1-20-11-5-6-14(13-20)21-18-8-4-3-7-16(18)17-10-9-15(22-2)12-19(17)21/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.89173  SlogP: 2.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11955  Sterimol/B1: 2.34776  Sterimol/B2: 3.86037  Sterimol/B3: 6.0688
  Sterimol/B4: 8.7025  Sterimol/L: 13.4609 
 
 Surface and Volume Properties
  Accessible surface: 554.955  Positive charged surface: 406.523  Negative charged surface: 137.363  Volume: 309.125
  Hydrophobic surface: 502.607  Hydrophilic surface: 52.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02839622
PUBCHEM-ZINC01996725