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CHEMBRIDGE-ZINC04870070

 MMsINC code: MMs00807449
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(C(CC)C)c1cc(OCC[NH+]2CCN(CC2)C)ccc1
InChI:   InChI=1/C17H28N2O2/c1-4-15(2)21-17-7-5-6-16(14-17)20-13-12-19-10-8-18(3)9-11-19/h5-7,14-15H,4,8-13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.26206  SlogP: 1.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689621  Sterimol/B1: 2.53678  Sterimol/B2: 2.9427  Sterimol/B3: 4.66855
  Sterimol/B4: 7.83262  Sterimol/L: 16.6054 
 
 Surface and Volume Properties
  Accessible surface: 610.73  Positive charged surface: 499.884  Negative charged surface: 110.846  Volume: 321.875
  Hydrophobic surface: 542.727  Hydrophilic surface: 68.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00807448
CHEMBRIDGE-ZINC04870070