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ASINEX-ZINC04459295

 MMsINC code: MMs00338881
Type: Neutral
Formula: C23H21NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(c1c(cc(cc1C)C)C)C3=O
InChI:   InChI=1/C23H21NO3/c1-11-8-12(2)21(13(3)9-11)24-22(26)19-16-10-17(25)18(20(19)23(24)27)15-7-5-4-6-14(15)16/h4-9,16,18-20H,10H2,1-3H3/t16-,18-,19+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=107.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -4.44942  SlogP: 3.57126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139081  Sterimol/B1: 3.91829  Sterimol/B2: 4.0827  Sterimol/B3: 4.63145
  Sterimol/B4: 5.73762  Sterimol/L: 14.6751 
 
 Surface and Volume Properties
  Accessible surface: 546.571  Positive charged surface: 324.326  Negative charged surface: 222.245  Volume: 342.125
  Hydrophobic surface: 452.729  Hydrophilic surface: 93.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.