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IBS-ZINC02160599

 MMsINC code: MMs01797569
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NCCCC)C)C1=O)C
InChI:   InChI=1/C22H28N4O4/c1-5-6-10-23-19(27)13(2)26-20(28)22(3)18-15(9-11-25(22)21(26)29)16-12-14(30-4)7-8-17(16)24-18/h7-8,12-13,24H,5-6,9-11H2,1-4H3,(H,23,27)/t13-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.24466  SlogP: 2.82827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822626  Sterimol/B1: 2.98702  Sterimol/B2: 4.32304  Sterimol/B3: 4.69221
  Sterimol/B4: 8.69392  Sterimol/L: 19.6614 
 
 Surface and Volume Properties
  Accessible surface: 697.657  Positive charged surface: 494.474  Negative charged surface: 197.974  Volume: 394.875
  Hydrophobic surface: 534.314  Hydrophilic surface: 163.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.