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CHEMSTAR-ZINC01320638

 MMsINC code: MMs01078416
Type: Neutral
Formula: C23H25NO3
SMILES:   OC1(c2c(N(CC(C)=C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25NO3/c1-15(2)14-24-20-8-6-5-7-19(20)23(27,22(24)26)13-21(25)18-11-9-17(10-12-18)16(3)4/h5-12,16,27H,1,13-14H2,2-4H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=95.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.39955  SlogP: 4.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591496  Sterimol/B1: 3.78415  Sterimol/B2: 4.14135  Sterimol/B3: 5.37138
  Sterimol/B4: 5.9612  Sterimol/L: 18.297 
 
 Surface and Volume Properties
  Accessible surface: 644.794  Positive charged surface: 392.689  Negative charged surface: 252.104  Volume: 368.875
  Hydrophobic surface: 496.15  Hydrophilic surface: 148.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.