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CHEMDIV-ZINC02923957

 MMsINC code: MMs00891969
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CCC[NH2+]Cc1ccc(cc1)C)CC
InChI:   InChI=1/C13H21NO/c1-3-15-10-4-9-14-11-13-7-5-12(2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.24653  SlogP: 1.75142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503638  Sterimol/B1: 2.1062  Sterimol/B2: 3.64672  Sterimol/B3: 3.65051
  Sterimol/B4: 4.9548  Sterimol/L: 18.0761 
 
 Surface and Volume Properties
  Accessible surface: 516.199  Positive charged surface: 390.39  Negative charged surface: 125.81  Volume: 241.625
  Hydrophobic surface: 455.685  Hydrophilic surface: 60.514
 
 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:


MMs00891968
CHEMDIV-ZINC02923957