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CHEMDIV-ZINC04793131

 MMsINC code: MMs00956745
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(C)c1ccc(cc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
)C
InChI:   InChI=1/C28H27N3O3/c1-17-13-14-24(34-4)22(15-17)29-27(32)25-19-10-5-6-11-20(19)28(33)31(3)26(25)21-16-30(2)23-12-8-7-9-18(21)23/h5-16,25-26H,1-4H3,(H,29,32)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.95599  SlogP: 5.49922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272363  Sterimol/B1: 1.969  Sterimol/B2: 5.27854  Sterimol/B3: 8.76068
  Sterimol/B4: 8.97582  Sterimol/L: 15.4098 
 
 Surface and Volume Properties
  Accessible surface: 710.44  Positive charged surface: 476.675  Negative charged surface: 231.534  Volume: 438.75
  Hydrophobic surface: 658.238  Hydrophilic surface: 52.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.