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ANALYTICONDISCOVERY-ZINC03841221

 MMsINC code: MMs00028033
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(CC=C)C1CC2N(C1)C(=O)C1N(CCC(NC(=O)C(O)c3ccccc3)C1)C2=O
InChI:   InChI=1/C22H27N3O5/c1-2-10-30-16-12-18-21(28)24-9-8-15(11-17(24)22(29)25(18)13-16)23-20(27)19(26)14-6-4-3-5-7-14/h2-7,15-19,26H,1,8-13H2,(H,23,27)/t15-,16+,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.15233  SlogP: 0.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726813  Sterimol/B1: 2.50261  Sterimol/B2: 3.56349  Sterimol/B3: 4.90402
  Sterimol/B4: 8.32859  Sterimol/L: 19.0406 
 
 Surface and Volume Properties
  Accessible surface: 698.859  Positive charged surface: 448.744  Negative charged surface: 250.115  Volume: 389.875
  Hydrophobic surface: 497.638  Hydrophilic surface: 201.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.