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CHEMDIV-ZINC04734067

 MMsINC code: MMs00946156
Type: Neutral
Formula: C28H31N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N(C)c1ccc(cc1)C(C)C)c1ccc
nc1
InChI:   InChI=1/C28H31N3O4/c1-17(2)18-9-11-20(12-10-18)30(3)28(33)25-21-14-23(34-5)24(35-6)15-22(21)27(32)31(4)26(25)19-8-7-13-29-16-19/h7-17,25-26H,1-6H3/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.573 g/mol  logS: -5.48877  SlogP: 4.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158656  Sterimol/B1: 4.62496  Sterimol/B2: 4.75402  Sterimol/B3: 6.42165
  Sterimol/B4: 7.842  Sterimol/L: 17.5896 
 
 Surface and Volume Properties
  Accessible surface: 748.388  Positive charged surface: 569.322  Negative charged surface: 179.067  Volume: 457.75
  Hydrophobic surface: 640.218  Hydrophilic surface: 108.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.