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ASINEX-ZINC04967590

 MMsINC code: MMs00416446
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C(NCC=C)C(NC(=O)Nc1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N4O2/c1-2-12-22-20(26)19(25-21(27)24-16-8-4-3-5-9-16)13-15-14-23-18-11-7-6-10-17(15)18/h2-11,14,19,23H,1,12-13H2,(H,22,26)(H2,24,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.21626  SlogP: 3.20287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179318  Sterimol/B1: 2.097  Sterimol/B2: 3.33724  Sterimol/B3: 5.59838
  Sterimol/B4: 12.5599  Sterimol/L: 14.9635 
 
 Surface and Volume Properties
  Accessible surface: 665.997  Positive charged surface: 389.892  Negative charged surface: 272.646  Volume: 358.625
  Hydrophobic surface: 485.853  Hydrophilic surface: 180.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.