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IBS-ZINC01888371

 MMsINC code: MMs01779855
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C(C)C)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C21H22N4O4/c1-13(2)29-19-9-8-14(10-20(19)28-3)16-11-17(24-23-16)21(27)25-22-12-15-6-4-5-7-18(15)26/h4-13,26H,1-3H3,(H,23,24)(H,25,27)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.91552  SlogP: 3.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00886541  Sterimol/B1: 2.12354  Sterimol/B2: 2.51087  Sterimol/B3: 4.47523
  Sterimol/B4: 8.09599  Sterimol/L: 22.8874 
 
 Surface and Volume Properties
  Accessible surface: 706.909  Positive charged surface: 464.224  Negative charged surface: 242.685  Volume: 373.75
  Hydrophobic surface: 482.033  Hydrophilic surface: 224.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.