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ASINEX-ZINC04189293

 MMsINC code: MMs00316537
Type: Ionized
Formula: C18H27N2O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C1CCCC1
InChI:   InChI=1/C18H26N2O/c1-13-14(2)20(18-10-6-5-9-17(13)18)12-16(21)11-19-15-7-3-4-8-15/h5-6,9-10,15-16,19,21H,3-4,7-8,11-12H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.427 g/mol  logS: -2.53858  SlogP: 2.39144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512765  Sterimol/B1: 2.62467  Sterimol/B2: 3.25514  Sterimol/B3: 4.23433
  Sterimol/B4: 7.42042  Sterimol/L: 15.9614 
 
 Surface and Volume Properties
  Accessible surface: 565.63  Positive charged surface: 406.18  Negative charged surface: 154.094  Volume: 315.125
  Hydrophobic surface: 520.034  Hydrophilic surface: 45.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00316536
ASINEX-ZINC04189293