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ASINEX-ZINC00903300

 MMsINC code: MMs00213635
Type: Neutral
Formula: C20H21N5O3
SMILES:   O=C(NC)Cc1nc2c(n1CC(=O)Nc1ccc(NC(=O)C)cc1)cccc2
InChI:   InChI=1/C20H21N5O3/c1-13(26)22-14-7-9-15(10-8-14)23-20(28)12-25-17-6-4-3-5-16(17)24-18(25)11-19(27)21-2/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -3.94389  SlogP: 2.18827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947548  Sterimol/B1: 2.96714  Sterimol/B2: 4.84957  Sterimol/B3: 5.26024
  Sterimol/B4: 7.89476  Sterimol/L: 17.7928 
 
 Surface and Volume Properties
  Accessible surface: 663.334  Positive charged surface: 445.387  Negative charged surface: 217.948  Volume: 358.375
  Hydrophobic surface: 520.899  Hydrophilic surface: 142.435
 
 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.