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ASINEX-ZINC00916931

 MMsINC code: MMs00218950
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1Nc2c(NC1CC(=O)Nc1ccccc1C(OCC)=O)cccc2
InChI:   InChI=1/C19H19N3O4/c1-2-26-19(25)12-7-3-4-8-13(12)21-17(23)11-16-18(24)22-15-10-6-5-9-14(15)20-16/h3-10,16,20H,2,11H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.174 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: 0.109375  Sterimol/B1: 2.50095  Sterimol/B2: 3.73239  Sterimol/B3: 4.65873
  Sterimol/B4: 9.40571  Sterimol/L: 14.8728 
 
 Surface and Volume Properties
  Accessible surface: 622.929  Positive charged surface: 393.188  Negative charged surface: 229.741  Volume: 330.5
  Hydrophobic surface: 459.771  Hydrophilic surface: 163.158
 
 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.