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ASINEX-ZINC00915010

 MMsINC code: MMs00217872
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1Nc2c(NC1CC(=O)Nc1ccc(cc1)C(OCC)=O)cccc2
InChI:   InChI=1/C19H19N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h3-10,16,21H,2,11H2,1H3,(H,20,23)(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.11956  SlogP: 2.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477768  Sterimol/B1: 3.36496  Sterimol/B2: 3.89773  Sterimol/B3: 4.08199
  Sterimol/B4: 6.24395  Sterimol/L: 19.1052 
 
 Surface and Volume Properties
  Accessible surface: 626.075  Positive charged surface: 392.641  Negative charged surface: 233.433  Volume: 330.125
  Hydrophobic surface: 443.948  Hydrophilic surface: 182.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.