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CHEMBRIDGE-ZINC04820650

 MMsINC code: MMs00792822
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CCC)c1ccc(NC(=O)CC2N(CC=C)C(=O)N(C2=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-13-26-21(23(29)27(24(26)30)19-8-6-7-17(3)15-19)16-22(28)25-18-9-11-20(12-10-18)31-14-5-2/h4,6-12,15,21H,1,5,13-14,16H2,2-3H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.18022  SlogP: 4.13582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238123  Sterimol/B1: 3.32929  Sterimol/B2: 3.43637  Sterimol/B3: 5.84618
  Sterimol/B4: 7.17719  Sterimol/L: 22.2253 
 
 Surface and Volume Properties
  Accessible surface: 756.599  Positive charged surface: 478.987  Negative charged surface: 277.612  Volume: 410.875
  Hydrophobic surface: 592.516  Hydrophilic surface: 164.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.