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IBS-ZINC00541470

MMsINC code: MMs01751018

Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)C
InChI:   InChI=1/C20H18N4O2/c1-12-6-4-7-13-11-16-18(23-24(2)19(16)21-17(12)13)22-20(25)14-8-5-9-15(10-14)26-3/h4-11H,1-3H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -5.87931  SlogP: 4.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448918  Sterimol/B1: 2.37629  Sterimol/B2: 2.51251  Sterimol/B3: 5.26003
  Sterimol/B4: 6.00942  Sterimol/L: 19.5838 
 
 Surface and Volume Properties
  Accessible surface: 616.438  Positive charged surface: 403.25  Negative charged surface: 202.181  Volume: 331.625
  Hydrophobic surface: 537.737  Hydrophilic surface: 78.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.