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CHEMBRIDGE-ZINC04842609

 MMsINC code: MMs00799936
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CCCC)c1ccc(OCC[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C17H28N2O2/c1-3-4-14-20-16-5-7-17(8-6-16)21-15-13-19-11-9-18(2)10-12-19/h5-8H,3-4,9-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.45007  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437126  Sterimol/B1: 3.38111  Sterimol/B2: 3.82594  Sterimol/B3: 3.99612
  Sterimol/B4: 5.70997  Sterimol/L: 19.6192 
 
 Surface and Volume Properties
  Accessible surface: 612.549  Positive charged surface: 510.766  Negative charged surface: 101.782  Volume: 321.625
  Hydrophobic surface: 564.013  Hydrophilic surface: 48.536
 
 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:


MMs00799935
CHEMBRIDGE-ZINC04842609