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ASINEX-ZINC04230974

 MMsINC code: MMs00320489
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)N(CC1=Cc2cc(ccc2NC1=O)CC)CCCO
InChI:   InChI=1/C23H26N2O4/c1-3-16-5-10-21-18(13-16)14-19(22(27)24-21)15-25(11-4-12-26)23(28)17-6-8-20(29-2)9-7-17/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.09801  SlogP: 3.11787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627469  Sterimol/B1: 3.2105  Sterimol/B2: 3.47085  Sterimol/B3: 4.43676
  Sterimol/B4: 8.13506  Sterimol/L: 17.9612 
 
 Surface and Volume Properties
  Accessible surface: 677.089  Positive charged surface: 464.412  Negative charged surface: 212.677  Volume: 385.875
  Hydrophobic surface: 507.481  Hydrophilic surface: 169.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.