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NANOSIN-ZINC01501494

 MMsINC code: MMs02194378
Type: Neutral
Formula: C21H24N4O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N4O2/c1-3-25(4-2)17-10-9-15(20(26)12-17)14-23-24-21(27)11-16-13-22-19-8-6-5-7-18(16)19/h5-10,12-14,22,26H,3-4,11H2,1-2H3,(H,24,27)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.1094  SlogP: 3.41247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447382  Sterimol/B1: 3.326  Sterimol/B2: 3.35055  Sterimol/B3: 4.86159
  Sterimol/B4: 6.45019  Sterimol/L: 19.6074 
 
 Surface and Volume Properties
  Accessible surface: 671.167  Positive charged surface: 447.332  Negative charged surface: 220.102  Volume: 363.375
  Hydrophobic surface: 464.378  Hydrophilic surface: 206.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.