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IBS-ZINC05455255

 MMsINC code: MMs01949857
Type: Neutral
Formula: C20H24N6O3
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1NN=C1CCCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C20H24N6O3/c1-25-17-16(18(27)22-20(25)28)26(12-11-13-7-9-15(29-2)10-8-13)19(21-17)24-23-14-5-3-4-6-14/h7-10H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -3.74496  SlogP: 3.04227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277678  Sterimol/B1: 2.59886  Sterimol/B2: 3.17052  Sterimol/B3: 4.40669
  Sterimol/B4: 10.5689  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 680.465  Positive charged surface: 490.409  Negative charged surface: 190.055  Volume: 370.875
  Hydrophobic surface: 508.562  Hydrophilic surface: 171.903
 
 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.