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PUBCHEM-ZINC05986334

 MMsINC code: MMs03478568
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)c1cc(OC)ccc1)CO
InChI:   InChI=1/C22H27N3O5/c1-29-17-7-5-6-16(14-17)21(27)23-18(15-26)22(28)25-12-10-24(11-13-25)19-8-3-4-9-20(19)30-2/h3-9,14,18,26H,10-13,15H2,1-2H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.3664  SlogP: 1.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523306  Sterimol/B1: 2.8122  Sterimol/B2: 3.78907  Sterimol/B3: 4.87057
  Sterimol/B4: 7.87377  Sterimol/L: 20.852 
 
 Surface and Volume Properties
  Accessible surface: 717.813  Positive charged surface: 522.794  Negative charged surface: 195.019  Volume: 391.75
  Hydrophobic surface: 586.771  Hydrophilic surface: 131.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.