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NCID-ZINC01862827

 MMsINC code: MMs02374289
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)CNC(=O)\C(=C/c1ccccc1)\C)C(C)C)C
InChI:   InChI=1/C24H28N2O4/c1-16(2)21(24(29)30-4)26-23(28)20-12-10-19(11-13-20)15-25-22(27)17(3)14-18-8-6-5-7-9-18/h5-14,16,21H,15H2,1-4H3,(H,25,27)(H,26,28)/b17-14+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.10673  SlogP: 3.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306322  Sterimol/B1: 2.86719  Sterimol/B2: 2.93403  Sterimol/B3: 4.50468
  Sterimol/B4: 7.80749  Sterimol/L: 21.8077 
 
 Surface and Volume Properties
  Accessible surface: 737.768  Positive charged surface: 461.765  Negative charged surface: 276.003  Volume: 408
  Hydrophobic surface: 599.247  Hydrophilic surface: 138.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.