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IBS-ZINC02131143

 MMsINC code: MMs01792931
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1ccc(N2C(=O)C(C3NCCc4c3[nH]c3c4cccc3)C(=O)NC2=O)cc1
InChI:   InChI=1/C22H20N4O4/c1-30-13-8-6-12(7-9-13)26-21(28)17(20(27)25-22(26)29)19-18-15(10-11-23-19)14-4-2-3-5-16(14)24-18/h2-9,17,19,23-24H,10-11H2,1H3,(H,25,27,29)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -4.21405  SlogP: 2.35797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182823  Sterimol/B1: 3.02302  Sterimol/B2: 4.48113  Sterimol/B3: 4.55121
  Sterimol/B4: 8.79763  Sterimol/L: 15.1764 
 
 Surface and Volume Properties
  Accessible surface: 627.795  Positive charged surface: 410.075  Negative charged surface: 213.282  Volume: 366.875
  Hydrophobic surface: 470.081  Hydrophilic surface: 157.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.