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ASINEX-ZINC04487129

 MMsINC code: MMs00340702
Type: Neutral
Formula: C22H29N3O5
SMILES:   O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCC3N(CCC3)CC)=C2O)cc1OC
InChI:   InChI=1/C22H29N3O5/c1-5-9-25-16-12-18(30-4)17(29-3)11-15(16)20(26)19(22(25)28)21(27)23-13-14-8-7-10-24(14)6-2/h5,11-12,14,26H,1,6-10,13H2,2-4H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.33991  SlogP: 2.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650947  Sterimol/B1: 3.01639  Sterimol/B2: 5.7908  Sterimol/B3: 6.0542
  Sterimol/B4: 7.40646  Sterimol/L: 19.2969 
 
 Surface and Volume Properties
  Accessible surface: 721.026  Positive charged surface: 541.733  Negative charged surface: 179.293  Volume: 401.5
  Hydrophobic surface: 534.105  Hydrophilic surface: 186.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00340703
ASINEX-ZINC04487129