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NCID-ZINC06004830

 MMsINC code: MMs02515580
Type: Ionized
Formula: C16H21N2O+
SMILES:   OC1C2[NH+](CCCC2)CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C16H20N2O/c19-16-14-7-3-4-9-18(14)10-8-12-11-5-1-2-6-13(11)17-15(12)16/h1-2,5-6,14,16-17,19H,3-4,7-10H2/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -2.41024  SlogP: 1.29027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763468  Sterimol/B1: 2.97072  Sterimol/B2: 3.32636  Sterimol/B3: 4.23118
  Sterimol/B4: 4.92576  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 476.597  Positive charged surface: 358.077  Negative charged surface: 112.973  Volume: 263.5
  Hydrophobic surface: 406  Hydrophilic surface: 70.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02515579
NCID-ZINC06004830