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PUBCHEM-ZINC04158175

 MMsINC code: MMs03094981
Type: Neutral
Formula: C39H37N3O2
SMILES:   O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)NCCC(c1ccccc1)c1cccc
c1)c1ccccc1C
InChI:   InChI=1/C39H37N3O2/c1-29-14-11-12-21-33(29)35(36-27-41-39-37(22-13-25-42(36)39)44-28-30-15-5-2-6-16-30)26-38(43)40-24-23-34(31-17-7-3-8-18-31)32-19-9-4-10-20-32/h2-22,25,27,34-35H,23-24,26,28H2,1H3,(H,40,43)/t35-/m0/s1

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Potential Energy
Epot(MMFF94)=169.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.744 g/mol  logS: -8.50245  SlogP: 8.36032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906659  Sterimol/B1: 3.87719  Sterimol/B2: 4.60799  Sterimol/B3: 6.82063
  Sterimol/B4: 9.78128  Sterimol/L: 24.9386 
 
 Surface and Volume Properties
  Accessible surface: 977.599  Positive charged surface: 590.11  Negative charged surface: 387.489  Volume: 592
  Hydrophobic surface: 921.427  Hydrophilic surface: 56.172
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.