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ASINEX-ZINC03904538

 MMsINC code: MMs00294234
Type: Ionized
Formula: C16H25N2O2+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]CCCO
InChI:   InChI=1/C16H24N2O2/c1-12-13(2)18(16-7-4-3-6-15(12)16)11-14(20)10-17-8-5-9-19/h3-4,6-7,14,17,19-20H,5,8-11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -1.58189  SlogP: 0.83124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633853  Sterimol/B1: 2.34723  Sterimol/B2: 3.11785  Sterimol/B3: 4.47129
  Sterimol/B4: 7.61884  Sterimol/L: 16.4178 
 
 Surface and Volume Properties
  Accessible surface: 556.348  Positive charged surface: 397.172  Negative charged surface: 154.315  Volume: 298.625
  Hydrophobic surface: 450.56  Hydrophilic surface: 105.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00294233
ASINEX-ZINC03904538