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IFLAB-ZINC05256297

 MMsINC code: MMs02085954
Type: Neutral
Formula: C21H27N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCn2c1ccc2)C(=O)NCCC(OCC)=O
InChI:   InChI=1/C21H27N3O5/c1-4-29-19(25)9-10-22-21(26)24-13-12-23-11-5-6-16(23)20(24)15-7-8-17(27-2)18(14-15)28-3/h5-8,11,14,20H,4,9-10,12-13H2,1-3H3,(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -2.39119  SlogP: 2.935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11149  Sterimol/B1: 4.44062  Sterimol/B2: 4.84613  Sterimol/B3: 5.41479
  Sterimol/B4: 7.08202  Sterimol/L: 18.3436 
 
 Surface and Volume Properties
  Accessible surface: 713.076  Positive charged surface: 528.943  Negative charged surface: 184.133  Volume: 384.5
  Hydrophobic surface: 574.162  Hydrophilic surface: 138.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.