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CHEMBLOCK-ZINC00141104

 MMsINC code: MMs00501641
Type: Neutral
Formula: C20H20N4O2
SMILES:   O=C(NC(C(=O)Nc1c(cccc1C)C)c1ccccc1)c1n[nH]cc1
InChI:   InChI=1/C20H20N4O2/c1-13-7-6-8-14(2)17(13)22-20(26)18(15-9-4-3-5-10-15)23-19(25)16-11-12-21-24-16/h3-12,18H,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.20524  SlogP: 3.23184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200463  Sterimol/B1: 2.38897  Sterimol/B2: 4.30211  Sterimol/B3: 6.89794
  Sterimol/B4: 7.09867  Sterimol/L: 16.371 
 
 Surface and Volume Properties
  Accessible surface: 608.884  Positive charged surface: 344.611  Negative charged surface: 264.272  Volume: 336.75
  Hydrophobic surface: 463.532  Hydrophilic surface: 145.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.