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PUBCHEM-ZINC01624086

 MMsINC code: MMs02816611
Type: Ionized
Formula: C19H23N2O+
SMILES:   OCC1n2c3C4[NH+](C/C(/C1C4)=C\C)CCc3c1c2cccc1
InChI:   InChI=1/C19H22N2O/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-18(11-22)15(12)9-17(20)19(14)21/h2-6,15,17-18,22H,7-11H2,1H3/p+1/b12-2+/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -2.64225  SlogP: 1.82757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369734  Sterimol/B1: 2.35336  Sterimol/B2: 4.93481  Sterimol/B3: 5.60106
  Sterimol/B4: 6.80014  Sterimol/L: 13.029 
 
 Surface and Volume Properties
  Accessible surface: 504.706  Positive charged surface: 364.542  Negative charged surface: 135.898  Volume: 301.625
  Hydrophobic surface: 429.894  Hydrophilic surface: 74.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02816610
PUBCHEM-ZINC01624086