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PUBCHEM-ZINC04698769

 MMsINC code: MMs03158970
Type: Neutral
Formula: C18H22N2O
SMILES:   O=C1N(C(C)(C)C)C(C(C)=C1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H22N2O/c1-11-12(2)17(21)20(18(3,4)5)16(11)14-10-19-15-9-7-6-8-13(14)15/h6-10,16,19H,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.38511  SlogP: 4.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.492789  Sterimol/B1: 2.27111  Sterimol/B2: 3.44503  Sterimol/B3: 6.07114
  Sterimol/B4: 8.32087  Sterimol/L: 11.5079 
 
 Surface and Volume Properties
  Accessible surface: 500.533  Positive charged surface: 316.035  Negative charged surface: 183.929  Volume: 290.625
  Hydrophobic surface: 393.559  Hydrophilic surface: 106.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.