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PUBCHEM-ZINC05421309

 MMsINC code: MMs03264274
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCC)C
InChI:   InChI=1/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.71966  SlogP: 3.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475435  Sterimol/B1: 2.86151  Sterimol/B2: 3.28123  Sterimol/B3: 3.77247
  Sterimol/B4: 9.66694  Sterimol/L: 15.304 
 
 Surface and Volume Properties
  Accessible surface: 563.216  Positive charged surface: 401.964  Negative charged surface: 156.025  Volume: 292
  Hydrophobic surface: 472.672  Hydrophilic surface: 90.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03264275
PUBCHEM-ZINC05421309