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ASINEX-ZINC04487142

 MMsINC code: MMs00340719
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCc3ccc(cc3)C)=C2O)cc1OC
InChI:   InChI=1/C23H24N2O5/c1-5-10-25-17-12-19(30-4)18(29-3)11-16(17)21(26)20(23(25)28)22(27)24-13-15-8-6-14(2)7-9-15/h5-9,11-12,26H,1,10,13H2,2-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.80425  SlogP: 3.39672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863641  Sterimol/B1: 2.45733  Sterimol/B2: 6.20422  Sterimol/B3: 6.53139
  Sterimol/B4: 7.4636  Sterimol/L: 19.0085 
 
 Surface and Volume Properties
  Accessible surface: 703.679  Positive charged surface: 474.895  Negative charged surface: 228.784  Volume: 391.125
  Hydrophobic surface: 530.74  Hydrophilic surface: 172.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.