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ASINEX-ZINC02316047

 MMsINC code: MMs00268718
Type: Neutral
Formula: C21H20N6O3
SMILES:   O=C1N2C(=NC=3N(Cc4cccnc4)C(=N)C(=CC1=3)C(=O)NCCOC)C=CC=C2
InChI:   InChI=1/C21H20N6O3/c1-30-10-8-24-20(28)15-11-16-19(25-17-6-2-3-9-26(17)21(16)29)27(18(15)22)13-14-5-4-7-23-12-14/h2-7,9,11-12,22H,8,10,13H2,1H3,(H,24,28)/b22-18-

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Potential Energy
Epot(MMFF94)=83.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -3.60875  SlogP: 1.36567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111207  Sterimol/B1: 2.47297  Sterimol/B2: 3.81087  Sterimol/B3: 5.65476
  Sterimol/B4: 7.42034  Sterimol/L: 17.8905 
 
 Surface and Volume Properties
  Accessible surface: 664.591  Positive charged surface: 460.142  Negative charged surface: 204.448  Volume: 373.875
  Hydrophobic surface: 511.833  Hydrophilic surface: 152.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.