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NANOSIN-ZINC04756493

 MMsINC code: MMs02212457
Type: Neutral
Formula: C23H31N3O3
SMILES:   OC(CCCC)(CCCC)C(=O)NN(C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31N3O3/c1-3-5-17-23(29,18-6-4-2)21(27)25-26(20-15-11-8-12-16-20)22(28)24-19-13-9-7-10-14-19/h7-16,29H,3-6,17-18H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -6.34685  SlogP: 4.8678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194747  Sterimol/B1: 2.41284  Sterimol/B2: 3.73852  Sterimol/B3: 7.72467
  Sterimol/B4: 9.38948  Sterimol/L: 16.348 
 
 Surface and Volume Properties
  Accessible surface: 711.805  Positive charged surface: 451.431  Negative charged surface: 260.375  Volume: 406.75
  Hydrophobic surface: 594.714  Hydrophilic surface: 117.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.