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IFLAB-ZINC04165697

 MMsINC code: MMs02023952
Type: Neutral
Formula: C21H19N5O4
SMILES:   O(C)c1cc(NC(=O)CN2C=Nc3n(ncc3C2=O)-c2ccccc2)ccc1OC
InChI:   InChI=1/C21H19N5O4/c1-29-17-9-8-14(10-18(17)30-2)24-19(27)12-25-13-22-20-16(21(25)28)11-23-26(20)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=128.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -4.5441  SlogP: 2.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887386  Sterimol/B1: 2.11442  Sterimol/B2: 5.07857  Sterimol/B3: 5.20712
  Sterimol/B4: 7.99719  Sterimol/L: 19.9354 
 
 Surface and Volume Properties
  Accessible surface: 685.964  Positive charged surface: 467.073  Negative charged surface: 218.891  Volume: 369.625
  Hydrophobic surface: 553.408  Hydrophilic surface: 132.556
 
 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.