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AURORAFEINCHEMIE-ZINC05348909

 MMsINC code: MMs00474630
Type: Neutral
Formula: C20H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(C(C)(C)C)C3=O)CCC1
InChI:   InChI=1/C20H23N3O3/c1-19(2,3)23-16(24)14-13-9-6-10-22(13)20(15(14)17(23)25)11-7-4-5-8-12(11)21-18(20)26/h4-5,7-8,13-15H,6,9-10H2,1-3H3,(H,21,26)/t13-,14+,15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.4058  SlogP: 2.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250921  Sterimol/B1: 4.00178  Sterimol/B2: 4.18139  Sterimol/B3: 4.45352
  Sterimol/B4: 5.99066  Sterimol/L: 12.8886 
 
 Surface and Volume Properties
  Accessible surface: 504.623  Positive charged surface: 326.075  Negative charged surface: 178.547  Volume: 324.375
  Hydrophobic surface: 358.877  Hydrophilic surface: 145.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.