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ASINEX-ZINC04520181

 MMsINC code: MMs00348033
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C)c1ccc(NC(=O)CC2N(CCOC)C(=O)N(C2=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H25N3O5/c1-15-5-4-6-17(13-15)25-21(27)19(24(22(25)28)11-12-29-2)14-20(26)23-16-7-9-18(30-3)10-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.29765  SlogP: 2.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760233  Sterimol/B1: 3.47929  Sterimol/B2: 4.01717  Sterimol/B3: 4.03867
  Sterimol/B4: 9.5281  Sterimol/L: 18.8632 
 
 Surface and Volume Properties
  Accessible surface: 706.129  Positive charged surface: 505.126  Negative charged surface: 201.003  Volume: 390.5
  Hydrophobic surface: 618.635  Hydrophilic surface: 87.494
 
 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.