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NANOSIN-ZINC04737754

 MMsINC code: MMs02210159
Type: Neutral
Formula: C25H32N2O3
SMILES:   OC(CCCC)(CCCC)C(=O)NN(C(=O)\C=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O3/c1-3-5-19-25(30,20-6-4-2)24(29)26-27(22-15-11-8-12-16-22)23(28)18-17-21-13-9-7-10-14-21/h7-18,30H,3-6,19-20H2,1-2H3,(H,26,29)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.95549  SlogP: 4.8757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072966  Sterimol/B1: 2.81826  Sterimol/B2: 4.7287  Sterimol/B3: 5.93571
  Sterimol/B4: 8.25368  Sterimol/L: 17.0984 
 
 Surface and Volume Properties
  Accessible surface: 731.561  Positive charged surface: 450.51  Negative charged surface: 281.051  Volume: 429.5
  Hydrophobic surface: 612.11  Hydrophilic surface: 119.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.