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ASINEX-ZINC04577557

 MMsINC code: MMs00353279
Type: Neutral
Formula: C23H25NO2
SMILES:   O(\N=C\1/CC2CCC/1(C)C2(C)C)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H25NO2/c1-22(2)19-13-14-23(22,3)20(15-19)24-26-21(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3/b24-20-/t19-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=166.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -6.80288  SlogP: 5.7126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464712  Sterimol/B1: 2.64392  Sterimol/B2: 3.58375  Sterimol/B3: 4.35992
  Sterimol/B4: 7.11599  Sterimol/L: 18.3263 
 
 Surface and Volume Properties
  Accessible surface: 603.907  Positive charged surface: 342.525  Negative charged surface: 251.763  Volume: 355.75
  Hydrophobic surface: 508.88  Hydrophilic surface: 95.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.