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IFLAB-ZINC04247271

 MMsINC code: MMs02028598
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NNC(=O)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H31N3O4/c1-5-6-15-31-20-13-9-18(10-14-20)23(30)27-26-21(28)16-25-22(29)17-7-11-19(12-8-17)24(2,3)4/h7-14H,5-6,15-16H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -6.87013  SlogP: 3.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00900467  Sterimol/B1: 2.57489  Sterimol/B2: 3.62331  Sterimol/B3: 3.62449
  Sterimol/B4: 9.42952  Sterimol/L: 24.4033 
 
 Surface and Volume Properties
  Accessible surface: 794.579  Positive charged surface: 506.507  Negative charged surface: 288.071  Volume: 429.875
  Hydrophobic surface: 564.725  Hydrophilic surface: 229.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.