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ASINEX-ZINC00673633

 MMsINC code: MMs00147734
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(=O)NC1CCCCC1NC(=O)COc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O4/c1-17-7-11-19(12-8-17)29-15-23(27)25-21-5-3-4-6-22(21)26-24(28)16-30-20-13-9-18(2)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,25,27)(H,26,28)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.52888  SlogP: 3.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429272  Sterimol/B1: 2.47373  Sterimol/B2: 2.88201  Sterimol/B3: 4.87308
  Sterimol/B4: 11.3531  Sterimol/L: 20.7493 
 
 Surface and Volume Properties
  Accessible surface: 767.204  Positive charged surface: 488.635  Negative charged surface: 278.569  Volume: 411
  Hydrophobic surface: 680.745  Hydrophilic surface: 86.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.