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IBS-ZINC04102637

 MMsINC code: MMs01880950
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(C)c1cc2c(cc1OC)C1(CCCC1)C(=N)C2C#N
InChI:   InChI=1/C16H18N2O2/c1-19-13-7-10-11(9-17)15(18)16(5-3-4-6-16)12(10)8-14(13)20-2/h7-8,11,18H,3-6H2,1-2H3/b18-15-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.82052  SlogP: 3.15615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11189  Sterimol/B1: 3.25072  Sterimol/B2: 3.92457  Sterimol/B3: 5.19244
  Sterimol/B4: 6.86921  Sterimol/L: 13.193 
 
 Surface and Volume Properties
  Accessible surface: 497.187  Positive charged surface: 354.865  Negative charged surface: 142.321  Volume: 267.25
  Hydrophobic surface: 372.47  Hydrophilic surface: 124.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01880951
IBS-ZINC04102637