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CHEMBRIDGE-ZINC03001024

 MMsINC code: MMs00749721
Type: Ionized
Formula: C15H24NO+
SMILES:   O(CC[NH2+]C(C)C)c1ccc(cc1CC=C)C
InChI:   InChI=1/C15H23NO/c1-5-6-14-11-13(4)7-8-15(14)17-10-9-16-12(2)3/h5,7-8,11-12,16H,1,6,9-10H2,2-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -3.46431  SlogP: 2.07409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943379  Sterimol/B1: 3.11615  Sterimol/B2: 3.58426  Sterimol/B3: 3.93733
  Sterimol/B4: 6.61615  Sterimol/L: 14.6921 
 
 Surface and Volume Properties
  Accessible surface: 522.424  Positive charged surface: 371.457  Negative charged surface: 150.967  Volume: 272.5
  Hydrophobic surface: 422.211  Hydrophilic surface: 100.213
 
 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:


MMs00749720
CHEMBRIDGE-ZINC03001024