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PUBCHEM-ZINC00478548

 MMsINC code: MMs02688903
Type: Tautomer
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)=79.7424 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: 0.111162  Sterimol/B1: 2.19392  Sterimol/B2: 3.90668  Sterimol/B3: 6.29782
  Sterimol/B4: 6.6238  Sterimol/L: 14.561 
 
 Surface and Volume Properties
  Accessible surface: 521.198  Positive charged surface: 368.009  Negative charged surface: 147.493  Volume: 281.375
  Hydrophobic surface: 441.45  Hydrophilic surface: 79.748
 
 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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Parent related molecule:


MMs02688902
PUBCHEM-ZINC00478548