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IBS-ZINC01898133

 MMsINC code: MMs01780116
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OCCC)cc1)-c1cc(OC)ccc1
InChI:   InChI=1/C23H22N4O3/c1-3-11-29-16-9-7-14(8-10-16)19-18(13-24)22(25)30-23-20(19)21(26-27-23)15-5-4-6-17(12-15)28-2/h4-10,12,19H,3,11,25H2,1-2H3,(H,26,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=101.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -6.05967  SlogP: 4.09228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185877  Sterimol/B1: 4.04217  Sterimol/B2: 5.93621  Sterimol/B3: 6.63915
  Sterimol/B4: 8.76146  Sterimol/L: 14.5752 
 
 Surface and Volume Properties
  Accessible surface: 676.139  Positive charged surface: 446.185  Negative charged surface: 229.954  Volume: 384.5
  Hydrophobic surface: 454.777  Hydrophilic surface: 221.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.