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OTAVA-ZINC01931516

 MMsINC code: MMs02568912
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC)c1ccc(NC(=O)C(OC(=O)CNC(=O)c2ccc(cc2)C(C)(C)C)C)cc1
InChI:   InChI=1/C24H30N2O5/c1-6-30-20-13-11-19(12-14-20)26-22(28)16(2)31-21(27)15-25-23(29)17-7-9-18(10-8-17)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,25,29)(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -6.65999  SlogP: 3.683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283654  Sterimol/B1: 2.65861  Sterimol/B2: 3.40347  Sterimol/B3: 4.94096
  Sterimol/B4: 6.09913  Sterimol/L: 26.279 
 
 Surface and Volume Properties
  Accessible surface: 787.973  Positive charged surface: 503.195  Negative charged surface: 284.778  Volume: 421.875
  Hydrophobic surface: 563.014  Hydrophilic surface: 224.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.