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CHEMDIV-ZINC06798625

 MMsINC code: MMs01026971
Type: Neutral
Formula: C21H21N5O4
SMILES:   o1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H21N5O4/c1-14(2)30-16-7-5-15(6-8-16)11-22-20(27)12-25-21(28)18-10-17(19-4-3-9-29-19)24-26(18)13-23-25/h3-10,13-14H,11-12H2,1-2H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -5.15501  SlogP: 2.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208023  Sterimol/B1: 2.47619  Sterimol/B2: 4.22392  Sterimol/B3: 4.52992
  Sterimol/B4: 5.0026  Sterimol/L: 24.314 
 
 Surface and Volume Properties
  Accessible surface: 730.007  Positive charged surface: 442.962  Negative charged surface: 287.045  Volume: 378.5
  Hydrophobic surface: 509.008  Hydrophilic surface: 220.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.