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IFLAB-ZINC04568792

 MMsINC code: MMs02059378
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)c1ccc(cc1)C(C)(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C24H30N2O4/c1-24(2,3)19-7-4-17(5-8-19)23(27)25-15-20(26-10-12-28-13-11-26)18-6-9-21-22(14-18)30-16-29-21/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.46296  SlogP: 3.6116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613941  Sterimol/B1: 3.09087  Sterimol/B2: 3.75137  Sterimol/B3: 4.62283
  Sterimol/B4: 9.10185  Sterimol/L: 18.0121 
 
 Surface and Volume Properties
  Accessible surface: 690.398  Positive charged surface: 494.563  Negative charged surface: 195.835  Volume: 406.25
  Hydrophobic surface: 535.305  Hydrophilic surface: 155.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059379
IFLAB-ZINC04568792