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IBS-ZINC04820196

 MMsINC code: MMs01898762
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,20-21H,5,14-15H2,1-4H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.51034  SlogP: 3.00232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173424  Sterimol/B1: 2.24836  Sterimol/B2: 4.21113  Sterimol/B3: 5.37302
  Sterimol/B4: 10.567  Sterimol/L: 16.4567 
 
 Surface and Volume Properties
  Accessible surface: 691.186  Positive charged surface: 483.999  Negative charged surface: 207.187  Volume: 405.25
  Hydrophobic surface: 556.66  Hydrophilic surface: 134.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01898763
IBS-ZINC04820196