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ASINEX-ZINC02098989

 MMsINC code: MMs00263779
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1cc(OC)ccc1C1CC(=O)c2c(nc(nc2)NC(=O)CC)C1
InChI:   InChI=1/C19H21N3O4/c1-4-18(24)22-19-20-10-14-15(21-19)7-11(8-16(14)23)13-6-5-12(25-2)9-17(13)26-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,21,22,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.62901  SlogP: 2.75497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823022  Sterimol/B1: 3.48385  Sterimol/B2: 4.18354  Sterimol/B3: 5.60764
  Sterimol/B4: 5.84411  Sterimol/L: 19.9048 
 
 Surface and Volume Properties
  Accessible surface: 624.188  Positive charged surface: 476.941  Negative charged surface: 147.247  Volume: 334.5
  Hydrophobic surface: 472.813  Hydrophilic surface: 151.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.