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ASINEX-ZINC00826054

 MMsINC code: MMs00183028
Type: Neutral
Formula: C25H19NO3
SMILES:   O(C)c1cc(N2C(=O)C3C(C4c5c(C3c3c4cccc3)cccc5)C2=O)ccc1
InChI:   InChI=1/C25H19NO3/c1-29-15-8-6-7-14(13-15)26-24(27)22-20-16-9-2-3-10-17(16)21(23(22)25(26)28)19-12-5-4-11-18(19)20/h2-13,20-23H,1H3/t20-,21+,22-,23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.431 g/mol  logS: -5.23313  SlogP: 4.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150328  Sterimol/B1: 3.04271  Sterimol/B2: 4.51492  Sterimol/B3: 5.58889
  Sterimol/B4: 6.0301  Sterimol/L: 16.5263 
 
 Surface and Volume Properties
  Accessible surface: 610.704  Positive charged surface: 363.732  Negative charged surface: 246.972  Volume: 355.5
  Hydrophobic surface: 543.508  Hydrophilic surface: 67.196
 
 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.