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COMGENEX-ZINC06683293

 MMsINC code: MMs01181456
Type: Neutral
Formula: C25H28N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1n(c2c(c1)cccc2)C)C1CCCCC1
InChI:   InChI=1/C25H28N2O2/c1-26-22(16-18-7-5-6-10-23(18)26)17-27(21-8-3-2-4-9-21)25(28)20-11-12-24-19(15-20)13-14-29-24/h5-7,10-12,15-16,21H,2-4,8-9,13-14,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=325.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.23514  SlogP: 5.71387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104298  Sterimol/B1: 2.43934  Sterimol/B2: 4.5905  Sterimol/B3: 5.98025
  Sterimol/B4: 6.44619  Sterimol/L: 18.3222 
 
 Surface and Volume Properties
  Accessible surface: 641.027  Positive charged surface: 437.581  Negative charged surface: 197.635  Volume: 386.875
  Hydrophobic surface: 600.489  Hydrophilic surface: 40.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.