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PUBCHEM-ZINC03833856

 MMsINC code: MMs03077502
Type: Neutral
Formula: C41H38N2O3
SMILES:   OC1C(O)C(N(Cc2cc3c(cc2)cccc3)C(=O)N(Cc2cc3c(cc2)cccc3)C1Cc1c
cccc1)Cc1ccccc1
InChI:   InChI=1/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1

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Potential Energy
Epot(MMFF94)=225.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.766 g/mol  logS: -10.0864  SlogP: 7.90794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177583  Sterimol/B1: 2.38494  Sterimol/B2: 3.28563  Sterimol/B3: 6.10971
  Sterimol/B4: 13.2016  Sterimol/L: 17.8638 
 
 Surface and Volume Properties
  Accessible surface: 856.906  Positive charged surface: 489.138  Negative charged surface: 353.249  Volume: 604.375
  Hydrophobic surface: 784.503  Hydrophilic surface: 72.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.