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CHEMBRIDGE-ZINC04988062

 MMsINC code: MMs00820574
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CCCC)c1ccc(cc1)C[NH+]1CCN(CC1)CCO
InChI:   InChI=1/C17H28N2O2/c1-2-3-14-21-17-6-4-16(5-7-17)15-19-10-8-18(9-11-19)12-13-20/h4-7,20H,2-3,8-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.17071  SlogP: 0.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043801  Sterimol/B1: 3.28899  Sterimol/B2: 3.50597  Sterimol/B3: 4.18565
  Sterimol/B4: 5.58431  Sterimol/L: 19.5836 
 
 Surface and Volume Properties
  Accessible surface: 604.529  Positive charged surface: 487.661  Negative charged surface: 116.868  Volume: 321.375
  Hydrophobic surface: 517.108  Hydrophilic surface: 87.421
 
 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:


MMs00820573
CHEMBRIDGE-ZINC04988062