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AURORAFEINCHEMIE-ZINC05423540

 MMsINC code: MMs00475191
Type: Neutral
Formula: C21H23N3O4
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(CO)C)C(=O)N(c2c1cccc2)C
InChI:   InChI=1/C21H23N3O4/c1-14(13-25)22-19(26)18(12-15-8-4-3-5-9-15)24-20(27)16-10-6-7-11-17(16)23(2)21(24)28/h3-11,14,18,25H,12-13H2,1-2H3,(H,22,26)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.85253  SlogP: 1.80687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17044  Sterimol/B1: 3.0673  Sterimol/B2: 3.66662  Sterimol/B3: 5.49122
  Sterimol/B4: 8.98244  Sterimol/L: 15.3604 
 
 Surface and Volume Properties
  Accessible surface: 629.243  Positive charged surface: 407.804  Negative charged surface: 221.439  Volume: 361
  Hydrophobic surface: 505.454  Hydrophilic surface: 123.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.