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ENAMINE-ZINC05126925

 MMsINC code: MMs01590375
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1Nc2c(N(C1)C(=O)COC(=O)C13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C21H24N2O4/c24-18-11-23(17-4-2-1-3-16(17)22-18)19(25)12-27-20(26)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2,(H,22,24)/t13-,14+,15-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.63795  SlogP: 2.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543114  Sterimol/B1: 3.01709  Sterimol/B2: 3.79649  Sterimol/B3: 3.80804
  Sterimol/B4: 7.35665  Sterimol/L: 17.045 
 
 Surface and Volume Properties
  Accessible surface: 605.265  Positive charged surface: 416.112  Negative charged surface: 189.153  Volume: 339
  Hydrophobic surface: 474.856  Hydrophilic surface: 130.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.