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IBS-ZINC04740214

 MMsINC code: MMs01891222
Type: Neutral
Formula: C22H22N2O3
SMILES:   O(C)c1cc(\N=C/2\c3c4N(C\2=O)C(C=C(c4ccc3)C)(C)C)cc(OC)c1
InChI:   InChI=1/C22H22N2O3/c1-13-12-22(2,3)24-20-17(13)7-6-8-18(20)19(21(24)25)23-14-9-15(26-4)11-16(10-14)27-5/h6-12H,1-5H3/b23-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.56716  SlogP: 4.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970276  Sterimol/B1: 2.22031  Sterimol/B2: 3.50021  Sterimol/B3: 5.02959
  Sterimol/B4: 7.75485  Sterimol/L: 15.487 
 
 Surface and Volume Properties
  Accessible surface: 611.285  Positive charged surface: 423.008  Negative charged surface: 188.277  Volume: 353.5
  Hydrophobic surface: 501.295  Hydrophilic surface: 109.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.