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CHEMBRIDGE-ZINC04811082

 MMsINC code: MMs00789608
Type: Neutral
Formula: C24H26N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C24H26N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1,4,6,10-14,19-20H,2-3,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.92823  SlogP: 4.10907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569083  Sterimol/B1: 3.28133  Sterimol/B2: 3.55438  Sterimol/B3: 5.04995
  Sterimol/B4: 5.87161  Sterimol/L: 18.5272 
 
 Surface and Volume Properties
  Accessible surface: 663.086  Positive charged surface: 433.753  Negative charged surface: 229.334  Volume: 384.875
  Hydrophobic surface: 539.083  Hydrophilic surface: 124.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00789609
CHEMBRIDGE-ZINC04811082