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PUBCHEM-ZINC05407674

 MMsINC code: MMs03258410
Type: Neutral
Formula: C21H27N3O5
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H27N3O5/c1-12(2)10-24-18(22)17(19(26)23(5)21(24)28)16(25)11-29-20(27)15-8-6-14(7-9-15)13(3)4/h6-9,12-13H,10-11,22H2,1-5H3

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Potential Energy
Epot(MMFF94)=55.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -4.99931  SlogP: 2.2562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254341  Sterimol/B1: 2.4555  Sterimol/B2: 4.5491  Sterimol/B3: 4.78123
  Sterimol/B4: 6.27138  Sterimol/L: 20.0584 
 
 Surface and Volume Properties
  Accessible surface: 682.094  Positive charged surface: 470.907  Negative charged surface: 211.187  Volume: 384.375
  Hydrophobic surface: 454.233  Hydrophilic surface: 227.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.