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ENAMINE-ZINC02618066

 MMsINC code: MMs01253649
Type: Neutral
Formula: C21H24N2O6
SMILES:   O1c2cc(NC(=O)C(NC(=O)c3cc(OC)cc(OC)c3)C(C)C)ccc2OC1
InChI:   InChI=1/C21H24N2O6/c1-12(2)19(21(25)22-14-5-6-17-18(9-14)29-11-28-17)23-20(24)13-7-15(26-3)10-16(8-13)27-4/h5-10,12,19H,11H2,1-4H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -4.31405  SlogP: 2.8256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746319  Sterimol/B1: 2.17414  Sterimol/B2: 3.73131  Sterimol/B3: 5.90782
  Sterimol/B4: 7.72178  Sterimol/L: 20.2285 
 
 Surface and Volume Properties
  Accessible surface: 674.317  Positive charged surface: 475.57  Negative charged surface: 198.748  Volume: 372.625
  Hydrophobic surface: 508.88  Hydrophilic surface: 165.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.