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ENAMINE-ZINC03542733

MMsINC code: MMs01499038

Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)C1=CC(=O)Nc2c1cccc2
InChI:   InChI=1/C23H24N2O5/c1-14-10-18(15(2)25(14)12-16-6-5-9-29-16)21(26)13-30-23(28)19-11-22(27)24-20-8-4-3-7-17(19)20/h3-4,7-8,10-11,16H,5-6,9,12-13H2,1-2H3,(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.39123  SlogP: 3.31194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290988  Sterimol/B1: 2.23739  Sterimol/B2: 2.37658  Sterimol/B3: 5.11063
  Sterimol/B4: 7.94776  Sterimol/L: 19.8497 
 
 Surface and Volume Properties
  Accessible surface: 673.599  Positive charged surface: 428.671  Negative charged surface: 244.928  Volume: 390.625
  Hydrophobic surface: 531.154  Hydrophilic surface: 142.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.