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CHEMBRIDGE-ZINC02823282

 MMsINC code: MMs00719844
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CCOCC[NH2+]C(CC)C)c1ccc(cc1CC=C)C
InChI:   InChI=1/C18H29NO2/c1-5-7-17-14-15(3)8-9-18(17)21-13-12-20-11-10-19-16(4)6-2/h5,8-9,14,16,19H,1,6-7,10-13H2,2-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.80872  SlogP: 2.48079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243502  Sterimol/B1: 2.80431  Sterimol/B2: 3.14754  Sterimol/B3: 7.34201
  Sterimol/B4: 7.36593  Sterimol/L: 14.7939 
 
 Surface and Volume Properties
  Accessible surface: 593.946  Positive charged surface: 449.338  Negative charged surface: 144.608  Volume: 333.5
  Hydrophobic surface: 497.793  Hydrophilic surface: 96.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00719843
CHEMBRIDGE-ZINC02823282