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CHEMDIV-ZINC02923723

 MMsINC code: MMs00891892
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CCC[NH2+]Cc1cc(ccc1)C)CC
InChI:   InChI=1/C13H21NO/c1-3-15-9-5-8-14-11-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5278 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: 0.053185  Sterimol/B1: 2.39592  Sterimol/B2: 3.61927  Sterimol/B3: 4.57791
  Sterimol/B4: 4.84697  Sterimol/L: 16.8575 
 
 Surface and Volume Properties
  Accessible surface: 512.337  Positive charged surface: 392.477  Negative charged surface: 119.86  Volume: 240
  Hydrophobic surface: 452.068  Hydrophilic surface: 60.269
 
 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:


MMs00891891
CHEMDIV-ZINC02923723