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CHEMDIV-ZINC03046026

MMsINC code: MMs00907728

Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccccc1CNC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H26N2O2/c1-4-31-26-12-8-5-9-21(26)17-28-27(30)23-16-25(20-14-13-18(2)19(3)15-20)29-24-11-7-6-10-22(23)24/h5-16H,4,17H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.60806  SlogP: 6.11374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149376  Sterimol/B1: 2.25319  Sterimol/B2: 5.66792  Sterimol/B3: 8.73861
  Sterimol/B4: 9.14093  Sterimol/L: 15.6201 
 
 Surface and Volume Properties
  Accessible surface: 737.472  Positive charged surface: 441.473  Negative charged surface: 285.724  Volume: 418.125
  Hydrophobic surface: 656.698  Hydrophilic surface: 80.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.