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ENAMINE-ZINC05937749

 MMsINC code: MMs01646760
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CC(=O)c2ccc(cc2)C(C)(C)C)C1=O)C
InChI:   InChI=1/C23H24N2O5/c1-22(2,3)15-7-5-14(6-8-15)17(26)12-25-20(27)23(4,24-21(25)28)16-9-10-18-19(11-16)30-13-29-18/h5-11H,12-13H2,1-4H3,(H,24,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -6.20353  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443848  Sterimol/B1: 2.13732  Sterimol/B2: 2.99617  Sterimol/B3: 5.29082
  Sterimol/B4: 6.66287  Sterimol/L: 20.9467 
 
 Surface and Volume Properties
  Accessible surface: 670.417  Positive charged surface: 405.203  Negative charged surface: 265.215  Volume: 383
  Hydrophobic surface: 437.072  Hydrophilic surface: 233.345
 
 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: no related molecules available.