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ASINEX-ZINC04385552

 MMsINC code: MMs00330240
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1c(cc(OC)cc1OC)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C23H25N3O5/c1-6-31-22(27)19-13(2)24-23-25-16-9-7-8-10-17(16)26(23)20(19)15-11-14(28-3)12-18(29-4)21(15)30-5/h7-12,20H,6H2,1-5H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.48837  SlogP: 4.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351988  Sterimol/B1: 4.80042  Sterimol/B2: 5.57758  Sterimol/B3: 6.00357
  Sterimol/B4: 8.44075  Sterimol/L: 15.6306 
 
 Surface and Volume Properties
  Accessible surface: 678.755  Positive charged surface: 483.589  Negative charged surface: 195.166  Volume: 398.875
  Hydrophobic surface: 554.636  Hydrophilic surface: 124.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.