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ENAMINE-ZINC03173672

 MMsINC code: MMs01295047
Type: Neutral
Formula: C23H26N4O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C\1/c2c(N(CN3CCCCC3)C/1=O)cccc2
InChI:   InChI=1/C23H26N4O4/c1-30-19-11-10-16(14-20(19)31-2)22(28)25-24-21-17-8-4-5-9-18(17)27(23(21)29)15-26-12-6-3-7-13-26/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/b24-21+

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Potential Energy
Epot(MMFF94)=144.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.54019  SlogP: 2.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445031  Sterimol/B1: 2.8553  Sterimol/B2: 3.71138  Sterimol/B3: 4.90044
  Sterimol/B4: 7.39317  Sterimol/L: 19.5548 
 
 Surface and Volume Properties
  Accessible surface: 720.022  Positive charged surface: 503.524  Negative charged surface: 216.499  Volume: 403.625
  Hydrophobic surface: 592.663  Hydrophilic surface: 127.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.