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PUBCHEM-ZINC04934591

 MMsINC code: MMs03185313
Type: Ionized
Formula: C17H25N2O2+
SMILES:   OCc1c2c(n(c1)CC(O)C[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C17H24N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,15,20-21H,1,4-5,8-9,11-13H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -1.76492  SlogP: 1.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982588  Sterimol/B1: 3.19104  Sterimol/B2: 3.19618  Sterimol/B3: 4.53139
  Sterimol/B4: 7.70855  Sterimol/L: 14.7478 
 
 Surface and Volume Properties
  Accessible surface: 555.889  Positive charged surface: 416.791  Negative charged surface: 133.654  Volume: 299.875
  Hydrophobic surface: 447.396  Hydrophilic surface: 108.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03185312
PUBCHEM-ZINC04934591