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ASINEX-ZINC04906432

 MMsINC code: MMs00401434
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CNC(OC(C)(C)C)=O)C(=O)N
InChI:   InChI=1/C23H29N3O5/c1-23(2,3)31-22(29)25-14-20(27)26-19(21(24)28)13-16-9-11-18(12-10-16)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3815 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: 0.050841  Sterimol/B1: 2.48165  Sterimol/B2: 4.50647  Sterimol/B3: 4.63602
  Sterimol/B4: 10.5502  Sterimol/L: 19.0591 
 
 Surface and Volume Properties
  Accessible surface: 768.924  Positive charged surface: 483.411  Negative charged surface: 285.513  Volume: 417.625
  Hydrophobic surface: 526.576  Hydrophilic surface: 242.348
 
 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.