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IBS-ZINC02105944

 MMsINC code: MMs01786283
Type: Neutral
Formula: C24H21NO2
SMILES:   O=C1C2=C(N3C(=CC2c2ccccc2)c2c(cccc2)C3=O)CC(C1)(C)C
InChI:   InChI=1/C24H21NO2/c1-24(2)13-20-22(21(26)14-24)18(15-8-4-3-5-9-15)12-19-16-10-6-7-11-17(16)23(27)25(19)20/h3-12,18H,13-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=102.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.02876  SlogP: 4.9239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147324  Sterimol/B1: 2.01772  Sterimol/B2: 3.99941  Sterimol/B3: 4.1639
  Sterimol/B4: 10.3022  Sterimol/L: 13.6638 
 
 Surface and Volume Properties
  Accessible surface: 576.829  Positive charged surface: 347.223  Negative charged surface: 229.606  Volume: 348.5
  Hydrophobic surface: 478.398  Hydrophilic surface: 98.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.