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ASINEX-ZINC04476262

 MMsINC code: MMs00339883
Type: Ionized
Formula: C18H29N2O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H28N2O/c1-12-7-13(2)9-14(8-12)16(21)19-15-10-17(3,4)20-18(5,6)11-15/h7-9,15,20H,10-11H2,1-6H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.443 g/mol  logS: -4.08262  SlogP: 2.31624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139169  Sterimol/B1: 2.2059  Sterimol/B2: 4.22384  Sterimol/B3: 5.25409
  Sterimol/B4: 7.16219  Sterimol/L: 15.1636 
 
 Surface and Volume Properties
  Accessible surface: 583.33  Positive charged surface: 401.306  Negative charged surface: 182.024  Volume: 321.25
  Hydrophobic surface: 467.869  Hydrophilic surface: 115.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00339882
ASINEX-ZINC04476262