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AURORAFEINCHEMIE-ZINC05302631

 MMsINC code: MMs00473565
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H29N3O4/c1-16-9-11-19(12-10-16)26-21(28)14-25-22(29)20-13-17-7-5-6-8-18(17)15-27(20)23(30)31-24(2,3)4/h5-12,20H,13-15H2,1-4H3,(H,25,29)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.31026  SlogP: 3.67809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706536  Sterimol/B1: 2.48232  Sterimol/B2: 5.03897  Sterimol/B3: 5.38033
  Sterimol/B4: 7.76728  Sterimol/L: 20.0804 
 
 Surface and Volume Properties
  Accessible surface: 739.409  Positive charged surface: 477.205  Negative charged surface: 262.205  Volume: 415.25
  Hydrophobic surface: 597.767  Hydrophilic surface: 141.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.