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ENAMINE-ZINC05576621

 MMsINC code: MMs01624450
Type: Neutral
Formula: C21H27N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC12CC(CC(C2)C)(C)C
InChI:   InChI=1/C21H27N3O5/c1-13-9-20(2,3)12-21(10-13)18(27)24(19(28)23-21)11-16(25)22-15-7-5-14(6-8-15)17(26)29-4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,28)/t13-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -5.42945  SlogP: 2.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388428  Sterimol/B1: 2.00303  Sterimol/B2: 3.81965  Sterimol/B3: 4.05049
  Sterimol/B4: 8.2907  Sterimol/L: 19.7878 
 
 Surface and Volume Properties
  Accessible surface: 675.888  Positive charged surface: 453.457  Negative charged surface: 222.432  Volume: 376.25
  Hydrophobic surface: 464.79  Hydrophilic surface: 211.098
 
 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.