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PUBCHEM-ZINC06094236

 MMsINC code: MMs03540400
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1)c1c2c([nH]cc2)ccc1
InChI:   InChI=1/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.73631  SlogP: 1.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341354  Sterimol/B1: 2.56007  Sterimol/B2: 3.30025  Sterimol/B3: 3.4965
  Sterimol/B4: 6.7903  Sterimol/L: 18.0918 
 
 Surface and Volume Properties
  Accessible surface: 572.704  Positive charged surface: 417.414  Negative charged surface: 149.805  Volume: 302.75
  Hydrophobic surface: 466.466  Hydrophilic surface: 106.238
 
 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:


MMs03540399
PUBCHEM-ZINC06094236