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ASINEX-ZINC04487138

 MMsINC code: MMs00340715
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC(C)c3ccccc3)=C2O)cc1OC
InChI:   InChI=1/C23H24N2O5/c1-5-11-25-17-13-19(30-4)18(29-3)12-16(17)21(26)20(23(25)28)22(27)24-14(2)15-9-7-6-8-10-15/h5-10,12-14,26H,1,11H2,2-4H3,(H,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.65754  SlogP: 3.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104662  Sterimol/B1: 2.40881  Sterimol/B2: 5.32485  Sterimol/B3: 6.59211
  Sterimol/B4: 8.0591  Sterimol/L: 17.934 
 
 Surface and Volume Properties
  Accessible surface: 690.675  Positive charged surface: 454.81  Negative charged surface: 235.865  Volume: 390.75
  Hydrophobic surface: 520.333  Hydrophilic surface: 170.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.