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ASINEX-ZINC04906446

 MMsINC code: MMs00401441
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)N
InChI:   InChI=1/C23H29N3O5/c1-23(2,3)31-18-11-9-16(10-12-18)13-19(21(24)28)26-20(27)14-25-22(29)30-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.92034  SlogP: 2.56927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579876  Sterimol/B1: 2.24699  Sterimol/B2: 3.38984  Sterimol/B3: 5.53842
  Sterimol/B4: 10.443  Sterimol/L: 20.0099 
 
 Surface and Volume Properties
  Accessible surface: 763.098  Positive charged surface: 480.126  Negative charged surface: 282.972  Volume: 414
  Hydrophobic surface: 504.727  Hydrophilic surface: 258.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.