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ENAMINE-ZINC03499908

 MMsINC code: MMs01476226
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1c(n(nc1C)Cc1ccccc1)C)C
InChI:   InChI=1/C21H27N3O4/c1-14-10-23(11-15(2)28-14)19(25)13-27-21(26)20-16(3)22-24(17(20)4)12-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=108.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.50382  SlogP: 2.60724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685515  Sterimol/B1: 2.18509  Sterimol/B2: 2.69029  Sterimol/B3: 5.45568
  Sterimol/B4: 7.36695  Sterimol/L: 18.8228 
 
 Surface and Volume Properties
  Accessible surface: 693.974  Positive charged surface: 450.075  Negative charged surface: 243.899  Volume: 379.125
  Hydrophobic surface: 549.273  Hydrophilic surface: 144.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.