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PUBCHEM-ZINC03840208

 MMsINC code: MMs03077689
Type: Neutral
Formula: C20H27N3O6
SMILES:   O1CCN(CC1)c1cc(OC2C=C(CC(O)C2O)C(=O)NC(C(=O)N)C)ccc1
InChI:   InChI=1/C20H27N3O6/c1-12(19(21)26)22-20(27)13-9-16(24)18(25)17(10-13)29-15-4-2-3-14(11-15)23-5-7-28-8-6-23/h2-4,10-12,16-18,24-25H,5-9H2,1H3,(H2,21,26)(H,22,27)/t12-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -2.57358  SlogP: -0.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121734  Sterimol/B1: 2.50258  Sterimol/B2: 3.89559  Sterimol/B3: 6.55625
  Sterimol/B4: 8.0123  Sterimol/L: 16.7208 
 
 Surface and Volume Properties
  Accessible surface: 675.644  Positive charged surface: 477.208  Negative charged surface: 198.436  Volume: 374.375
  Hydrophobic surface: 401.032  Hydrophilic surface: 274.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.