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NANOSIN-ZINC04425316

 MMsINC code: MMs02206911
Type: Neutral
Formula: C26H26N2O4
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C26H26N2O4/c1-19-12-14-22(15-13-19)27-26(31)23(28-25(30)21-10-6-3-7-11-21)16-17-24(29)32-18-20-8-4-2-5-9-20/h2-15,23H,16-18H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -6.26112  SlogP: 4.52212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485811  Sterimol/B1: 2.87085  Sterimol/B2: 3.23058  Sterimol/B3: 4.49098
  Sterimol/B4: 11.3483  Sterimol/L: 21.5304 
 
 Surface and Volume Properties
  Accessible surface: 791.649  Positive charged surface: 460.984  Negative charged surface: 330.665  Volume: 422.75
  Hydrophobic surface: 693.821  Hydrophilic surface: 97.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.