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ASINEX-ZINC00807136

 MMsINC code: MMs00173284
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccc(cc1)C)CC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C21H19N5O2/c1-14-6-8-17(9-7-14)26-20-18(11-23-26)21(28)25(13-22-20)12-19(27)24-16-5-3-4-15(2)10-16/h3-11,13H,12H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -5.39118  SlogP: 3.24344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055683  Sterimol/B1: 2.96855  Sterimol/B2: 3.46198  Sterimol/B3: 4.61545
  Sterimol/B4: 6.6104  Sterimol/L: 20.8368 
 
 Surface and Volume Properties
  Accessible surface: 659.995  Positive charged surface: 398.083  Negative charged surface: 261.912  Volume: 354.375
  Hydrophobic surface: 543.52  Hydrophilic surface: 116.475
 
 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.