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AURORAFEINCHEMIE-ZINC04082322

 MMsINC code: MMs00467279
Type: Neutral
Formula: C20H27N3O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4/c21-16(13-14-5-2-1-3-6-14)19(25)22-11-8-15(9-12-22)18(24)23-10-4-7-17(23)20(26)27/h1-3,5-6,15-17H,4,7-13,21H2,(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.10151  SlogP: 0.87057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471004  Sterimol/B1: 2.80749  Sterimol/B2: 2.81784  Sterimol/B3: 4.05372
  Sterimol/B4: 7.68138  Sterimol/L: 18.7241 
 
 Surface and Volume Properties
  Accessible surface: 639.862  Positive charged surface: 429.886  Negative charged surface: 209.976  Volume: 360.875
  Hydrophobic surface: 462.835  Hydrophilic surface: 177.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.