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CHEMBRIDGE-ZINC02903186

 MMsINC code: MMs00739657
Type: Ionized
Formula: C14H24NO+
SMILES:   O(CCC[NH2+]CCCC)c1ccccc1C
InChI:   InChI=1/C14H23NO/c1-3-4-10-15-11-7-12-16-14-9-6-5-8-13(14)2/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.58425  SlogP: 2.12742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160992  Sterimol/B1: 2.37408  Sterimol/B2: 2.39538  Sterimol/B3: 3.93488
  Sterimol/B4: 4.89715  Sterimol/L: 18.7078 
 
 Surface and Volume Properties
  Accessible surface: 536.737  Positive charged surface: 408.337  Negative charged surface: 128.399  Volume: 254
  Hydrophobic surface: 478.787  Hydrophilic surface: 57.95
 
 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:


MMs00739656
CHEMBRIDGE-ZINC02903186