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IFLAB-ZINC04583951

 MMsINC code: MMs02061812
Type: Neutral
Formula: C22H29N3O5
SMILES:   O1C=C(OCC(=O)NCCOC)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O5/c1-28-12-7-23-22(27)17-30-21-16-29-19(13-20(21)26)15-25-10-8-24(9-11-25)14-18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.36988  SlogP: 1.1744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284017  Sterimol/B1: 3.36444  Sterimol/B2: 3.41868  Sterimol/B3: 3.62127
  Sterimol/B4: 10.2325  Sterimol/L: 19.2664 
 
 Surface and Volume Properties
  Accessible surface: 753.847  Positive charged surface: 551.516  Negative charged surface: 202.33  Volume: 403
  Hydrophobic surface: 626.829  Hydrophilic surface: 127.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02061813
IFLAB-ZINC04583951