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IBS-ZINC04740236

 MMsINC code: MMs01891231
Type: Neutral
Formula: C20H20N2O2
SMILES:   Oc1ccc(\N=C/2\c3c4N(C\2=O)C(CC(c4ccc3)C)(C)C)cc1
InChI:   InChI=1/C20H20N2O2/c1-12-11-20(2,3)22-18-15(12)5-4-6-16(18)17(19(22)24)21-13-7-9-14(23)10-8-13/h4-10,12,23H,11H2,1-3H3/b21-17+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -5.04669  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843011  Sterimol/B1: 2.32019  Sterimol/B2: 3.22364  Sterimol/B3: 3.80272
  Sterimol/B4: 7.63605  Sterimol/L: 14.7215 
 
 Surface and Volume Properties
  Accessible surface: 538.202  Positive charged surface: 334.701  Negative charged surface: 203.501  Volume: 313.875
  Hydrophobic surface: 384.133  Hydrophilic surface: 154.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.