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NCID-ZINC04692417

 MMsINC code: MMs02393983
Type: Ionized
Formula: C15H26NO+
SMILES:   OC(C(CC([NH+](C)C)C)c1ccccc1)CC
InChI:   InChI=1/C15H25NO/c1-5-15(17)14(11-12(2)16(3)4)13-9-7-6-8-10-13/h6-10,12,14-15,17H,5,11H2,1-4H3/p+1/t12-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.02339  SlogP: 1.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266271  Sterimol/B1: 2.5668  Sterimol/B2: 3.87861  Sterimol/B3: 4.10955
  Sterimol/B4: 9.38841  Sterimol/L: 12.5173 
 
 Surface and Volume Properties
  Accessible surface: 499.168  Positive charged surface: 385.339  Negative charged surface: 113.829  Volume: 276.125
  Hydrophobic surface: 385.648  Hydrophilic surface: 113.52
 
 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:


MMs02393982
NCID-ZINC04692417