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ASINEX-ZINC00847078

 MMsINC code: MMs00190704
Type: Tautomer
Formula: C19H21N3O4
SMILES:   O(C)c1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C19H21N3O4/c1-13(23)16-17(14-4-6-15(26-2)7-5-14)22(19(25)18(16)24)10-3-9-21-11-8-20-12-21/h4-8,11-12,16-17H,3,9-10H2,1-2H3/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.54512  SlogP: 2.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14276  Sterimol/B1: 2.80194  Sterimol/B2: 3.46902  Sterimol/B3: 5.75153
  Sterimol/B4: 8.03899  Sterimol/L: 15.7416 
 
 Surface and Volume Properties
  Accessible surface: 600.125  Positive charged surface: 412.076  Negative charged surface: 188.049  Volume: 336.75
  Hydrophobic surface: 451.164  Hydrophilic surface: 148.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00190703
ASINEX-ZINC00847078