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ASINEX-ZINC04808850

 MMsINC code: MMs00371924
Type: Neutral
Formula: C24H19NO4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(O)cc2Oc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H19NO4/c1-24(2,3)13-8-10-14(11-9-13)28-18-12-17(26)19-20-21(18)25-29-23(20)16-7-5-4-6-15(16)22(19)27/h4-12,26H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -8.14074  SlogP: 5.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036228  Sterimol/B1: 2.42276  Sterimol/B2: 4.53994  Sterimol/B3: 4.71367
  Sterimol/B4: 4.79303  Sterimol/L: 19.1351 
 
 Surface and Volume Properties
  Accessible surface: 623.044  Positive charged surface: 360.117  Negative charged surface: 257.347  Volume: 358.625
  Hydrophobic surface: 457.184  Hydrophilic surface: 165.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.