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CHEMBRIDGE-ZINC04989305

 MMsINC code: MMs00821431
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C1CCCCCC1
InChI:   InChI=1/C15H23NO/c1-17-15-10-8-13(9-11-15)12-16-14-6-4-2-3-5-7-14/h8-11,14,16H,2-7,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -3.13773  SlogP: 2.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517695  Sterimol/B1: 3.02345  Sterimol/B2: 3.42893  Sterimol/B3: 3.53809
  Sterimol/B4: 4.41011  Sterimol/L: 16.6844 
 
 Surface and Volume Properties
  Accessible surface: 503.603  Positive charged surface: 399.255  Negative charged surface: 104.349  Volume: 262
  Hydrophobic surface: 471.837  Hydrophilic surface: 31.766
 
 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:


MMs00821430
CHEMBRIDGE-ZINC04989305