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IBS-ZINC00946743

 MMsINC code: MMs01758666
Type: Neutral
Formula: C21H22N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H22N4O2/c1-14(2)10-15-6-8-17(9-7-15)19-12-20(24-23-19)21(27)25-22-13-16-4-3-5-18(26)11-16/h3-9,11-14,26H,10H2,1-2H3,(H,23,24)(H,25,27)/b22-13+

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Potential Energy
Epot(MMFF94)=90.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -6.17992  SlogP: 3.74467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113784  Sterimol/B1: 2.46899  Sterimol/B2: 2.98997  Sterimol/B3: 4.04317
  Sterimol/B4: 5.6891  Sterimol/L: 23.3573 
 
 Surface and Volume Properties
  Accessible surface: 675.893  Positive charged surface: 409.299  Negative charged surface: 266.593  Volume: 359.25
  Hydrophobic surface: 444.863  Hydrophilic surface: 231.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.