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PUBCHEM-ZINC02040355

 MMsINC code: MMs02862697
Type: Ionized
Formula: C15H23N2O+
SMILES:   OCC[NH+](C(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H22N2O/c1-12(2)17(9-10-18)8-7-13-11-16-15-6-4-3-5-14(13)15/h3-6,11-12,16,18H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.03519  SlogP: 0.99597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899432  Sterimol/B1: 2.29986  Sterimol/B2: 3.51773  Sterimol/B3: 4.9328
  Sterimol/B4: 5.94405  Sterimol/L: 13.6126 
 
 Surface and Volume Properties
  Accessible surface: 506.909  Positive charged surface: 361.022  Negative charged surface: 140.942  Volume: 269.125
  Hydrophobic surface: 380.145  Hydrophilic surface: 126.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02862696
PUBCHEM-ZINC02040355