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ASINEX-ZINC04891803

 MMsINC code: MMs00396100
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(C)c1c(C)c(OC)ccc1C[NH2+]C1CCCC1
InChI:   InChI=1/C15H23NO2/c1-11-14(17-2)9-8-12(15(11)18-3)10-16-13-6-4-5-7-13/h8-9,13,16H,4-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.31814  SlogP: 2.28462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797675  Sterimol/B1: 2.33414  Sterimol/B2: 2.83095  Sterimol/B3: 4.28531
  Sterimol/B4: 6.39891  Sterimol/L: 15.5096 
 
 Surface and Volume Properties
  Accessible surface: 507.316  Positive charged surface: 420.222  Negative charged surface: 87.0939  Volume: 271.625
  Hydrophobic surface: 482.064  Hydrophilic surface: 25.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00396099
ASINEX-ZINC04891803