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ASINEX-ZINC02357659

MMsINC code: MMs00270080

Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2ncn(c2cc1)CC
InChI:   InChI=1/C19H21N3O4/c1-5-22-11-20-14-10-13(6-7-15(14)22)21-19(23)12-8-16(24-2)18(26-4)17(9-12)25-3/h6-11H,5H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.14693  SlogP: 3.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031622  Sterimol/B1: 2.12135  Sterimol/B2: 4.6463  Sterimol/B3: 5.78736
  Sterimol/B4: 5.9465  Sterimol/L: 18.9847 
 
 Surface and Volume Properties
  Accessible surface: 631.599  Positive charged surface: 485.382  Negative charged surface: 146.217  Volume: 338.875
  Hydrophobic surface: 524.717  Hydrophilic surface: 106.882
 
 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.