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CHEMBRIDGE-ZINC04986135

 MMsINC code: MMs00819866
Type: Ionized
Formula: C16H26NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C1CCC(CC1)CC
InChI:   InChI=1/C16H25NO/c1-3-13-4-8-15(9-5-13)17-12-14-6-10-16(18-2)11-7-14/h6-7,10-11,13,15,17H,3-5,8-9,12H2,1-2H3/p+1/t13-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -3.65295  SlogP: 2.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916873  Sterimol/B1: 2.43002  Sterimol/B2: 3.56464  Sterimol/B3: 4.08877
  Sterimol/B4: 6.51464  Sterimol/L: 16.3814 
 
 Surface and Volume Properties
  Accessible surface: 532.15  Positive charged surface: 415.881  Negative charged surface: 116.269  Volume: 280.75
  Hydrophobic surface: 487.398  Hydrophilic surface: 44.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00819865
CHEMBRIDGE-ZINC04986135