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ENAMINE-ZINC04596797

 MMsINC code: MMs01550121
Type: Neutral
Formula: C23H30N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)N2C(CCCC2C)C)C)=O)c1C
InChI:   InChI=1/C23H30N2O5/c1-14-7-6-8-15(2)25(14)22(26)18(5)29-23(27)19-9-11-20(12-10-19)28-13-21-16(3)24-30-17(21)4/h9-12,14-15,18H,6-8,13H2,1-5H3/t14-,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=127.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.66038  SlogP: 4.47164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562638  Sterimol/B1: 2.33325  Sterimol/B2: 3.70666  Sterimol/B3: 5.95736
  Sterimol/B4: 6.62033  Sterimol/L: 21.0243 
 
 Surface and Volume Properties
  Accessible surface: 722.41  Positive charged surface: 443.43  Negative charged surface: 278.98  Volume: 404.375
  Hydrophobic surface: 587.054  Hydrophilic surface: 135.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.