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NCID-ZINC01703492

 MMsINC code: MMs02332521
Type: Neutral
Formula: C17H20N4O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C)C
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.2095  SlogP: 0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925703  Sterimol/B1: 2.24089  Sterimol/B2: 4.06928  Sterimol/B3: 6.0521
  Sterimol/B4: 6.08948  Sterimol/L: 17.5442 
 
 Surface and Volume Properties
  Accessible surface: 600.936  Positive charged surface: 378.728  Negative charged surface: 222.208  Volume: 319.625
  Hydrophobic surface: 352.386  Hydrophilic surface: 248.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02332522
NCID-ZINC01703492