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CHEMBRIDGE-ZINC03003424

 MMsINC code: MMs00751344
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CCOCC[NH+]1CCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C18H29NO2/c1-3-16(2)17-8-4-5-9-18(17)21-15-14-20-13-12-19-10-6-7-11-19/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.70991  SlogP: 2.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327994  Sterimol/B1: 2.28272  Sterimol/B2: 2.44026  Sterimol/B3: 7.2369
  Sterimol/B4: 7.67914  Sterimol/L: 13.232 
 
 Surface and Volume Properties
  Accessible surface: 565.592  Positive charged surface: 450.362  Negative charged surface: 115.23  Volume: 328.125
  Hydrophobic surface: 507.48  Hydrophilic surface: 58.112
 
 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:


MMs00751343
CHEMBRIDGE-ZINC03003424