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ASINEX-ZINC04999432

 MMsINC code: MMs00428308
Type: Neutral
Formula: C19H19N3O2
SMILES:   O=C(C)c1cc(NC(=O)CCc2[nH]c3c(n2)cc(cc3)C)ccc1
InChI:   InChI=1/C19H19N3O2/c1-12-6-7-16-17(10-12)22-18(21-16)8-9-19(24)20-15-5-3-4-14(11-15)13(2)23/h3-7,10-11H,8-9H2,1-2H3,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.33597  SlogP: 3.64519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041447  Sterimol/B1: 2.22854  Sterimol/B2: 4.22678  Sterimol/B3: 4.6518
  Sterimol/B4: 5.48352  Sterimol/L: 19.6295 
 
 Surface and Volume Properties
  Accessible surface: 615.589  Positive charged surface: 381.872  Negative charged surface: 233.717  Volume: 315.375
  Hydrophobic surface: 486.769  Hydrophilic surface: 128.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.