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CHEMDIV-ZINC06804241

 MMsINC code: MMs01031473
Type: Neutral
Formula: C23H22N2O3
SMILES:   O(CC#N)c1ccc(cc1)C1Nc2c(cc(cc2)C(O)=O)C2C1C1CC2CC1
InChI:   InChI=1/C23H22N2O3/c24-9-10-28-17-6-3-13(4-7-17)22-21-15-2-1-14(11-15)20(21)18-12-16(23(26)27)5-8-19(18)25-22/h3-8,12,14-15,20-22,25H,1-2,10-11H2,(H,26,27)/t14-,15+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.7906  SlogP: 4.67918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180054  Sterimol/B1: 2.34778  Sterimol/B2: 3.16467  Sterimol/B3: 5.0328
  Sterimol/B4: 9.70066  Sterimol/L: 16.3623 
 
 Surface and Volume Properties
  Accessible surface: 603.211  Positive charged surface: 393.562  Negative charged surface: 209.649  Volume: 351.5
  Hydrophobic surface: 388.722  Hydrophilic surface: 214.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01031474
CHEMDIV-ZINC06804241