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AURORAFEINCHEMIE-ZINC04786201

 MMsINC code: MMs00470999
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1ccccc1C1C2C(=CCCC2)C(=N)C(C#N)C1(C#N)C(OCC)=O
InChI:   InChI=1/C22H23N3O3/c1-3-28-21(26)22(13-24)17(12-23)20(25)15-9-5-4-8-14(15)19(22)16-10-6-7-11-18(16)27-2/h6-7,9-11,14,17,19,25H,3-5,8H2,1-2H3/b25-20+/t14-,17+,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.54998  SlogP: 3.75154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263371  Sterimol/B1: 3.84633  Sterimol/B2: 4.96871  Sterimol/B3: 4.99847
  Sterimol/B4: 8.19834  Sterimol/L: 14.7646 
 
 Surface and Volume Properties
  Accessible surface: 613.989  Positive charged surface: 395.173  Negative charged surface: 218.816  Volume: 362.625
  Hydrophobic surface: 431.409  Hydrophilic surface: 182.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.