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ASINEX-ZINC00867934

 MMsINC code: MMs00200440
Type: Neutral
Formula: C23H20N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C23H20N4O2/c1-2-15-7-9-17(10-8-15)20-13-21(26-25-20)23(29)27-24-14-19-18-6-4-3-5-16(18)11-12-22(19)28/h3-14,28H,2H2,1H3,(H,25,26)(H,27,29)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -7.02736  SlogP: 4.26177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545756  Sterimol/B1: 2.03095  Sterimol/B2: 3.49592  Sterimol/B3: 4.86496
  Sterimol/B4: 5.15549  Sterimol/L: 23.2142 
 
 Surface and Volume Properties
  Accessible surface: 691.339  Positive charged surface: 391.303  Negative charged surface: 288.383  Volume: 371
  Hydrophobic surface: 498.286  Hydrophilic surface: 193.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.