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NANOSIN-ZINC04256936

 MMsINC code: MMs02205065
Type: Neutral
Formula: C28H30N2O3
SMILES:   O=C1N(CCCN(C(=O)C(C)(C)C)c2ccc(cc2C)C)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C28H30N2O3/c1-18-13-14-23(19(2)17-18)29(27(33)28(3,4)5)15-8-16-30-25(31)21-11-6-9-20-10-7-12-22(24(20)21)26(30)32/h6-7,9-14,17H,8,15-16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -7.15188  SlogP: 5.52204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954181  Sterimol/B1: 2.19766  Sterimol/B2: 3.50783  Sterimol/B3: 4.7899
  Sterimol/B4: 9.63441  Sterimol/L: 16.812 
 
 Surface and Volume Properties
  Accessible surface: 708.18  Positive charged surface: 422.045  Negative charged surface: 274.944  Volume: 436.875
  Hydrophobic surface: 593.659  Hydrophilic surface: 114.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.