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ASINEX-ZINC04610923

 MMsINC code: MMs00355743
Type: Neutral
Formula: C22H19N3O3
SMILES:   Oc1cc2c3c(cccc3c1N=Nc1ccccc1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C22H19N3O3/c1-2-3-12-25-21(27)16-11-7-10-15-19(16)17(22(25)28)13-18(26)20(15)24-23-14-8-5-4-6-9-14/h4-11,13,26H,2-3,12H2,1H3/b24-23+

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Potential Energy
Epot(MMFF94)=88.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.38766  SlogP: 5.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237111  Sterimol/B1: 2.13477  Sterimol/B2: 3.2543  Sterimol/B3: 4.61983
  Sterimol/B4: 6.80217  Sterimol/L: 20.5868 
 
 Surface and Volume Properties
  Accessible surface: 630.784  Positive charged surface: 366.587  Negative charged surface: 253.839  Volume: 353.375
  Hydrophobic surface: 512.571  Hydrophilic surface: 118.213
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.