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AURORAFEINCHEMIE-ZINC04045018

 MMsINC code: MMs00464388
Type: Neutral
Formula: C24H33N3O3
SMILES:   O1C2C(C(CN3CCN(CC3)c3ncccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C24H33N3O3/c1-16-6-5-7-17-14-19-21(22(28)24(16,17)2)18(23(29)30-19)15-26-10-12-27(13-11-26)20-8-3-4-9-25-20/h3-4,7-9,16,18-19,21-22,28H,5-6,10-15H2,1-2H3/t16-,18+,19+,21+,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -2.68026  SlogP: 2.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889201  Sterimol/B1: 2.205  Sterimol/B2: 2.45235  Sterimol/B3: 5.86904
  Sterimol/B4: 7.24442  Sterimol/L: 18.5206 
 
 Surface and Volume Properties
  Accessible surface: 648.848  Positive charged surface: 478.281  Negative charged surface: 170.568  Volume: 401.5
  Hydrophobic surface: 496.317  Hydrophilic surface: 152.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00464389
AURORAFEINCHEMIE-ZINC04045018