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AURORAFEINCHEMIE-ZINC04083331

 MMsINC code: MMs00467463
Type: Neutral
Formula: C23H27N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O4/c24-19(15-16-7-3-1-4-8-16)22(28)26-13-11-18(12-14-26)21(27)25-20(23(29)30)17-9-5-2-6-10-17/h1-10,18-20H,11-15,24H2,(H,25,27)(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.42302  SlogP: 1.83257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772428  Sterimol/B1: 2.40868  Sterimol/B2: 3.82469  Sterimol/B3: 5.00245
  Sterimol/B4: 9.27386  Sterimol/L: 18.9725 
 
 Surface and Volume Properties
  Accessible surface: 692.343  Positive charged surface: 427.15  Negative charged surface: 265.194  Volume: 398.875
  Hydrophobic surface: 508.457  Hydrophilic surface: 183.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.