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CHEMBRIDGE-ZINC04980281

 MMsINC code: MMs00817749
Type: Ionized
Formula: C16H25N2O+
SMILES:   O(C)c1cc(N2CC[NH+](CC2)C\C(=C\C)\C)ccc1
InChI:   InChI=1/C16H24N2O/c1-4-14(2)13-17-8-10-18(11-9-17)15-6-5-7-16(12-15)19-3/h4-7,12H,8-11,13H2,1-3H3/p+1/b14-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.22859  SlogP: 1.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494651  Sterimol/B1: 2.70756  Sterimol/B2: 3.30876  Sterimol/B3: 3.5915
  Sterimol/B4: 6.49078  Sterimol/L: 15.9338 
 
 Surface and Volume Properties
  Accessible surface: 545.964  Positive charged surface: 425.575  Negative charged surface: 120.389  Volume: 292.375
  Hydrophobic surface: 495.238  Hydrophilic surface: 50.726
 
 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:


MMs00817748
CHEMBRIDGE-ZINC04980281