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PUBCHEM-ZINC06427755

 MMsINC code: MMs03726669
Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccccc1C[NH2+]CCCCC
InChI:   InChI=1/C13H21NO/c1-3-4-7-10-14-11-12-8-5-6-9-13(12)15-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.71079  SlogP: 2.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409268  Sterimol/B1: 3.02831  Sterimol/B2: 3.37938  Sterimol/B3: 4.53172
  Sterimol/B4: 4.63242  Sterimol/L: 15.9565 
 
 Surface and Volume Properties
  Accessible surface: 496.273  Positive charged surface: 388.008  Negative charged surface: 108.265  Volume: 241.25
  Hydrophobic surface: 449.586  Hydrophilic surface: 46.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03726668
PUBCHEM-ZINC06427755