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ENAMINE-ZINC03470049

 MMsINC code: MMs01460977
Type: Neutral
Formula: C23H30N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OC(C(=O)N(C)C2CCCCC2)C)=O)c1C
InChI:   InChI=1/C23H30N2O5/c1-15-21(16(2)30-24-15)14-28-20-12-8-9-18(13-20)23(27)29-17(3)22(26)25(4)19-10-6-5-7-11-19/h8-9,12-13,17,19H,5-7,10-11,14H2,1-4H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=104.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.72295  SlogP: 4.47324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450042  Sterimol/B1: 2.07457  Sterimol/B2: 2.61288  Sterimol/B3: 6.12282
  Sterimol/B4: 7.18925  Sterimol/L: 21.9035 
 
 Surface and Volume Properties
  Accessible surface: 730.739  Positive charged surface: 468.973  Negative charged surface: 261.766  Volume: 406.5
  Hydrophobic surface: 618.886  Hydrophilic surface: 111.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.