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IBS-ZINC02330123

 MMsINC code: MMs01834180
Type: Neutral
Formula: C19H22N6O4
SMILES:   O(CCC)c1ccc(cc1)\C=N\NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C19H22N6O4/c1-4-9-29-14-7-5-13(6-8-14)10-21-22-15(26)11-25-12-20-17-16(25)18(27)24(3)19(28)23(17)2/h5-8,10,12H,4,9,11H2,1-3H3,(H,22,26)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.423 g/mol  logS: -3.4474  SlogP: 1.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623109  Sterimol/B1: 2.13214  Sterimol/B2: 4.02731  Sterimol/B3: 5.51836
  Sterimol/B4: 8.1561  Sterimol/L: 20.493 
 
 Surface and Volume Properties
  Accessible surface: 708.336  Positive charged surface: 520.764  Negative charged surface: 187.573  Volume: 367.625
  Hydrophobic surface: 515.359  Hydrophilic surface: 192.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.