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CHEMBRIDGE-ZINC04868898

 MMsINC code: MMs00806798
Type: Ionized
Formula: C17H25N2O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C17H24N2O3/c1-2-11-22-16-6-3-5-15(14-16)17(20)18-7-4-8-19-9-12-21-13-10-19/h2-3,5-6,14H,1,4,7-13H2,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -2.44437  SlogP: 0.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489546  Sterimol/B1: 2.498  Sterimol/B2: 3.30234  Sterimol/B3: 4.48732
  Sterimol/B4: 6.40372  Sterimol/L: 20.067 
 
 Surface and Volume Properties
  Accessible surface: 617.762  Positive charged surface: 455.917  Negative charged surface: 161.845  Volume: 317.875
  Hydrophobic surface: 468.511  Hydrophilic surface: 149.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00806797
CHEMBRIDGE-ZINC04868898