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AURORAFEINCHEMIE-ZINC05321545

 MMsINC code: MMs00473686
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C24H29N3O4/c1-16-8-7-11-19(12-16)26-21(28)14-25-22(29)20-13-17-9-5-6-10-18(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)=128.21 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: 0.0632745  Sterimol/B1: 3.76522  Sterimol/B2: 3.87304  Sterimol/B3: 6.08432
  Sterimol/B4: 6.47173  Sterimol/L: 20.129 
 
 Surface and Volume Properties
  Accessible surface: 744.228  Positive charged surface: 479.043  Negative charged surface: 265.185  Volume: 412.75
  Hydrophobic surface: 602.295  Hydrophilic surface: 141.933
 
 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.