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CHEMBRIDGE-ZINC04986715

 MMsINC code: MMs00820128
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C1CCCCCCC1
InChI:   InChI=1/C17H27NO2/c1-19-16-11-10-14(17(12-16)20-2)13-18-15-8-6-4-3-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.70333  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872727  Sterimol/B1: 3.10061  Sterimol/B2: 4.04147  Sterimol/B3: 4.23276
  Sterimol/B4: 6.2298  Sterimol/L: 16.7114 
 
 Surface and Volume Properties
  Accessible surface: 557.53  Positive charged surface: 464.114  Negative charged surface: 93.4166  Volume: 303.5
  Hydrophobic surface: 530.872  Hydrophilic surface: 26.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00820127
CHEMBRIDGE-ZINC04986715