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CHEMBRIDGE-ZINC02893986

 MMsINC code: MMs00737327
Type: Ionized
Formula: C14H26NO+
SMILES:   O(CCC[NH2+]C1C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C14H25NO/c1-16-4-2-3-15-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-15H,2-9H2,1H3/p+1/t10-,11+,12-,13+,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.368 g/mol  logS: -2.37854  SlogP: 1.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109022  Sterimol/B1: 3.67533  Sterimol/B2: 3.96861  Sterimol/B3: 3.989
  Sterimol/B4: 4.20637  Sterimol/L: 15.1012 
 
 Surface and Volume Properties
  Accessible surface: 476.062  Positive charged surface: 422.494  Negative charged surface: 53.5681  Volume: 248
  Hydrophobic surface: 449.18  Hydrophilic surface: 26.882
 
 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:


MMs00737326
CHEMBRIDGE-ZINC02893986