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ASINEX-ZINC04413669

 MMsINC code: MMs00334456
Type: Neutral
Formula: C21H20N6O2
SMILES:   O=C1N2C=C(C=CC2=Nc2nc(NCC)c(cc12)C(=O)NCc1cccnc1)C
InChI:   InChI=1/C21H20N6O2/c1-3-23-18-15(20(28)24-11-14-5-4-8-22-10-14)9-16-19(26-18)25-17-7-6-13(2)12-27(17)21(16)29/h4-10,12H,3,11H2,1-2H3,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -3.17358  SlogP: 3.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304857  Sterimol/B1: 2.44187  Sterimol/B2: 3.40545  Sterimol/B3: 3.85816
  Sterimol/B4: 12.6328  Sterimol/L: 16.8768 
 
 Surface and Volume Properties
  Accessible surface: 673.879  Positive charged surface: 449.493  Negative charged surface: 224.386  Volume: 361.75
  Hydrophobic surface: 498.824  Hydrophilic surface: 175.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.