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IBS-ZINC06719557

 MMsINC code: MMs01966684
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2c(OCC1CN1c3c(cc(OCC)cc3)C(NC(=O)C)C1=O)cccc2
InChI:   InChI=1/C21H22N2O5/c1-3-26-14-8-9-17-16(10-14)20(22-13(2)24)21(25)23(17)11-15-12-27-18-6-4-5-7-19(18)28-15/h4-10,15,20H,3,11-12H2,1-2H3,(H,22,24)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.20484  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11287  Sterimol/B1: 2.48806  Sterimol/B2: 3.33708  Sterimol/B3: 5.13533
  Sterimol/B4: 10.8641  Sterimol/L: 17.3998 
 
 Surface and Volume Properties
  Accessible surface: 665.315  Positive charged surface: 435.864  Negative charged surface: 229.451  Volume: 357.125
  Hydrophobic surface: 550.891  Hydrophilic surface: 114.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.