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AURORAFEINCHEMIE-ZINC05246565

 MMsINC code: MMs00473157
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C1CCN(CC1)C(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H29N3O3/c1-30-22-9-5-4-8-20(22)16-26-23(28)17-10-12-27(13-11-17)24(29)21-14-18-6-2-3-7-19(18)15-25-21/h2-9,17,21,25H,10-16H2,1H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.67554  SlogP: 2.79727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862158  Sterimol/B1: 2.0947  Sterimol/B2: 5.47615  Sterimol/B3: 5.4873
  Sterimol/B4: 6.49225  Sterimol/L: 18.596 
 
 Surface and Volume Properties
  Accessible surface: 723.641  Positive charged surface: 508.403  Negative charged surface: 215.238  Volume: 404.875
  Hydrophobic surface: 622.354  Hydrophilic surface: 101.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.