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AURORAFEINCHEMIE-ZINC02634655

 MMsINC code: MMs00455249
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O4/c1-15(2)22(27-23(28)17-11-18(30-3)13-19(12-17)31-4)24(29)25-10-9-16-14-26-21-8-6-5-7-20(16)21/h5-8,11-15,22,26H,9-10H2,1-4H3,(H,25,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.65436  SlogP: 3.29837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655609  Sterimol/B1: 2.46097  Sterimol/B2: 4.07385  Sterimol/B3: 4.76447
  Sterimol/B4: 8.74812  Sterimol/L: 21.4454 
 
 Surface and Volume Properties
  Accessible surface: 745.72  Positive charged surface: 509.658  Negative charged surface: 231.064  Volume: 417.25
  Hydrophobic surface: 584.069  Hydrophilic surface: 161.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.