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IFLAB-ZINC04479746

 MMsINC code: MMs02053243
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1cc(N2CC(NC(=O)N(Cc3ccccc3)CCO)CC2=O)ccc1OC
InChI:   InChI=1/C22H27N3O5/c1-29-19-9-8-18(13-20(19)30-2)25-15-17(12-21(25)27)23-22(28)24(10-11-26)14-16-6-4-3-5-7-16/h3-9,13,17,26H,10-12,14-15H2,1-2H3,(H,23,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.08566  SlogP: 2.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114418  Sterimol/B1: 2.26706  Sterimol/B2: 3.06032  Sterimol/B3: 6.58042
  Sterimol/B4: 7.53415  Sterimol/L: 18.4411 
 
 Surface and Volume Properties
  Accessible surface: 710.916  Positive charged surface: 521.278  Negative charged surface: 189.638  Volume: 398
  Hydrophobic surface: 586.223  Hydrophilic surface: 124.693
 
 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.