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ASINEX-ZINC00089481

 MMsINC code: MMs00073091
Type: Ionized
Formula: C16H28N2O+2
SMILES:   Oc1ccccc1C[NH2+]C1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C16H26N2O/c1-15(2)9-13(10-16(3,4)18-15)17-11-12-7-5-6-8-14(12)19/h5-8,13,17-19H,9-11H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.413 g/mol  logS: -2.34281  SlogP: 1.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896357  Sterimol/B1: 2.48391  Sterimol/B2: 2.57926  Sterimol/B3: 4.50945
  Sterimol/B4: 7.24887  Sterimol/L: 14.5336 
 
 Surface and Volume Properties
  Accessible surface: 527.913  Positive charged surface: 383.634  Negative charged surface: 144.279  Volume: 292.625
  Hydrophobic surface: 407.828  Hydrophilic surface: 120.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00073090
ASINEX-ZINC00089481