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ASINEX-ZINC04852170

MMsINC code: MMs00382411

Type: Neutral
Formula: C21H21N5O
SMILES:   O=C/1N(N=C(C)\C\1=C/Nc1cc2[nH]c(nc2cc1)C)c1ccc(cc1C)C
InChI:   InChI=1/C21H21N5O/c1-12-5-8-20(13(2)9-12)26-21(27)17(14(3)25-26)11-22-16-6-7-18-19(10-16)24-15(4)23-18/h5-11,22H,1-4H3,(H,23,24)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -5.09456  SlogP: 4.20666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279541  Sterimol/B1: 2.4995  Sterimol/B2: 3.23832  Sterimol/B3: 4.1219
  Sterimol/B4: 8.52066  Sterimol/L: 20.3736 
 
 Surface and Volume Properties
  Accessible surface: 657.053  Positive charged surface: 388.434  Negative charged surface: 268.619  Volume: 353.625
  Hydrophobic surface: 558.831  Hydrophilic surface: 98.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.