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PUBCHEM-ZINC00478548

 MMsINC code: MMs02688902
Type: Neutral
Formula: C17H22N2O
SMILES:   OCC(\N=C\1/CCCc2c/1[nH]c1c2cc(cc1)C)CC
InChI:   InChI=1/C17H22N2O/c1-3-12(10-20)18-16-6-4-5-13-14-9-11(2)7-8-15(14)19-17(13)16/h7-9,12,19-20H,3-6,10H2,1-2H3/b18-16+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.2953  SlogP: 3.37259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717897  Sterimol/B1: 2.41355  Sterimol/B2: 3.9633  Sterimol/B3: 5.22847
  Sterimol/B4: 5.79428  Sterimol/L: 15.1095 
 
 Surface and Volume Properties
  Accessible surface: 526.166  Positive charged surface: 376.635  Negative charged surface: 145.332  Volume: 281.75
  Hydrophobic surface: 430.17  Hydrophilic surface: 95.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02688903
PUBCHEM-ZINC00478548