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CHEMBRIDGE-ZINC04843141

 MMsINC code: MMs00800567
Type: Ionized
Formula: C17H27N2O2+
SMILES:   O(CCC[NH+]1CCN(CC1)C)c1ccc(OCC=C)cc1
InChI:   InChI=1/C17H26N2O2/c1-3-14-20-16-5-7-17(8-6-16)21-15-4-9-19-12-10-18(2)11-13-19/h3,5-8H,1,4,9-15H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -2.10387  SlogP: 0.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021018  Sterimol/B1: 3.05054  Sterimol/B2: 3.32573  Sterimol/B3: 3.92749
  Sterimol/B4: 4.02701  Sterimol/L: 22.153 
 
 Surface and Volume Properties
  Accessible surface: 623.001  Positive charged surface: 487.874  Negative charged surface: 135.127  Volume: 317.625
  Hydrophobic surface: 527.608  Hydrophilic surface: 95.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00800566
CHEMBRIDGE-ZINC04843141