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CHEMBRIDGE-ZINC00758805

 MMsINC code: MMs00644263
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H25NO2/c1-12-6-4-5-7-16(12)17-11-13-8-14(18-2)10-15(9-13)19-3/h8-10,12,16-17H,4-7,11H2,1-3H3/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.87466  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723296  Sterimol/B1: 2.29084  Sterimol/B2: 2.81498  Sterimol/B3: 4.71206
  Sterimol/B4: 7.03223  Sterimol/L: 15.2437 
 
 Surface and Volume Properties
  Accessible surface: 548.832  Positive charged surface: 456  Negative charged surface: 92.8319  Volume: 289.125
  Hydrophobic surface: 500.268  Hydrophilic surface: 48.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00644262
CHEMBRIDGE-ZINC00758805