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PUBCHEM-ZINC02769586

 MMsINC code: MMs02921054
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C)C
InChI:   InChI=1/C27H26N2O2/c1-4-31-22-14-12-20(13-15-22)19(3)28-27(30)24-17-26(21-9-7-8-18(2)16-21)29-25-11-6-5-10-23(24)25/h5-17,19H,4H2,1-3H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.46135  SlogP: 6.19542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433171  Sterimol/B1: 2.56932  Sterimol/B2: 4.40807  Sterimol/B3: 5.15537
  Sterimol/B4: 9.64493  Sterimol/L: 17.7238 
 
 Surface and Volume Properties
  Accessible surface: 741.128  Positive charged surface: 429.464  Negative charged surface: 301.003  Volume: 416.5
  Hydrophobic surface: 647.182  Hydrophilic surface: 93.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.