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IBS-ZINC02343041

 MMsINC code: MMs01837948
Type: Neutral
Formula: C21H20N6O2
SMILES:   O(C)c1ccc(cc1)CC(=O)NNc1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C21H20N6O2/c1-29-17-9-7-15(8-10-17)11-19(28)25-26-20-18-12-24-27(21(18)23-14-22-20)13-16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,25,28)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -5.08726  SlogP: 2.83537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477601  Sterimol/B1: 2.73037  Sterimol/B2: 4.13262  Sterimol/B3: 4.21091
  Sterimol/B4: 7.08256  Sterimol/L: 21.0573 
 
 Surface and Volume Properties
  Accessible surface: 690.191  Positive charged surface: 478.258  Negative charged surface: 206.424  Volume: 369.875
  Hydrophobic surface: 541.2  Hydrophilic surface: 148.991
 
 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.