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CHEMBRIDGE-ZINC04868492

 MMsINC code: MMs00806463
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CCC[NH+]1CCN(CC1)C)c1cc(OCCC)ccc1
InChI:   InChI=1/C17H28N2O2/c1-3-13-20-16-6-4-7-17(15-16)21-14-5-8-19-11-9-18(2)10-12-19/h4,6-7,15H,3,5,8-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.13662  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185638  Sterimol/B1: 2.50098  Sterimol/B2: 3.04485  Sterimol/B3: 3.52476
  Sterimol/B4: 6.41734  Sterimol/L: 21.4658 
 
 Surface and Volume Properties
  Accessible surface: 631.143  Positive charged surface: 522.939  Negative charged surface: 108.205  Volume: 321.5
  Hydrophobic surface: 571.287  Hydrophilic surface: 59.856
 
 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:


MMs00806462
CHEMBRIDGE-ZINC04868492