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ASINEX-ZINC04459298

 MMsINC code: MMs00338882
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.945 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: 0.10167  Sterimol/B1: 3.75377  Sterimol/B2: 4.04142  Sterimol/B3: 4.07075
  Sterimol/B4: 5.53083  Sterimol/L: 15.0949 
 
 Surface and Volume Properties
  Accessible surface: 581.459  Positive charged surface: 316.395  Negative charged surface: 265.064  Volume: 344
  Hydrophobic surface: 482.666  Hydrophilic surface: 98.793
 
 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.