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ASINEX-ZINC00837163

 MMsINC code: MMs00187058
Type: Neutral
Formula: C27H21NO4
SMILES:   O=C1N(CC(OCc2ccccc2)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C27H21NO4/c29-21(32-15-16-8-2-1-3-9-16)14-28-26(30)24-22-17-10-4-5-11-18(17)23(25(24)27(28)31)20-13-7-6-12-19(20)22/h1-13,22-25H,14-15H2/t22-,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -5.53496  SlogP: 3.8884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781412  Sterimol/B1: 4.09788  Sterimol/B2: 4.14392  Sterimol/B3: 5.49231
  Sterimol/B4: 5.60165  Sterimol/L: 18.9616 
 
 Surface and Volume Properties
  Accessible surface: 698.528  Positive charged surface: 388.028  Negative charged surface: 310.499  Volume: 397.25
  Hydrophobic surface: 584.46  Hydrophilic surface: 114.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.