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ASINEX-ZINC00206293

 MMsINC code: MMs00092168
Type: Ionized
Formula: C19H31N2O2+
SMILES:   O(CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)c1ccc(cc1C)C
InChI:   InChI=1/C19H30N2O2/c1-13-7-8-16(14(2)9-13)23-12-17(22)20-15-10-18(3,4)21-19(5,6)11-15/h7-9,15,21H,10-12H2,1-6H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.469 g/mol  logS: -3.84599  SlogP: 2.08144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599142  Sterimol/B1: 3.79899  Sterimol/B2: 3.88443  Sterimol/B3: 4.58054
  Sterimol/B4: 5.49939  Sterimol/L: 18.1954 
 
 Surface and Volume Properties
  Accessible surface: 630.695  Positive charged surface: 448.22  Negative charged surface: 182.475  Volume: 346.625
  Hydrophobic surface: 511.582  Hydrophilic surface: 119.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00092167
ASINEX-ZINC00206293