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IFLAB-ZINC04166810

 MMsINC code: MMs02024407
Type: Neutral
Formula: C21H19N5O4
SMILES:   O(CC)c1cccc(-c2nc(c3NC(=O)N(c3n2)c2cc(ccc2)C)C(=O)N)c1O
InChI:   InChI=1/C21H19N5O4/c1-3-30-14-9-5-8-13(17(14)27)19-23-15(18(22)28)16-20(25-19)26(21(29)24-16)12-7-4-6-11(2)10-12/h4-10,27H,3H2,1-2H3,(H2,22,28)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -6.1188  SlogP: 3.33882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005399  Sterimol/B1: 2.38484  Sterimol/B2: 2.46535  Sterimol/B3: 4.34434
  Sterimol/B4: 7.77021  Sterimol/L: 19.3018 
 
 Surface and Volume Properties
  Accessible surface: 655.758  Positive charged surface: 406.502  Negative charged surface: 243.573  Volume: 365.625
  Hydrophobic surface: 408.78  Hydrophilic surface: 246.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.