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CHEMBRIDGE-ZINC01926715

 MMsINC code: MMs00700184
Type: Ionized
Formula: C15H25N2O2+
SMILES:   O(C)c1ccc(cc1C)C[NH+]1CCNCC1CCO
InChI:   InChI=1/C15H24N2O2/c1-12-9-13(3-4-15(12)19-2)11-17-7-6-16-10-14(17)5-8-18/h3-4,9,14,16,18H,5-8,10-11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -1.3578  SlogP: 0.00912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107985  Sterimol/B1: 2.30124  Sterimol/B2: 2.59948  Sterimol/B3: 5.24704
  Sterimol/B4: 7.05277  Sterimol/L: 15.3014 
 
 Surface and Volume Properties
  Accessible surface: 527.411  Positive charged surface: 431.131  Negative charged surface: 96.2801  Volume: 283
  Hydrophobic surface: 432.558  Hydrophilic surface: 94.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00700183
CHEMBRIDGE-ZINC01926715