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PUBCHEM-ZINC04259888

 MMsINC code: MMs03108438
Type: Neutral
Formula: C29H30N4O3
SMILES:   O(CC(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1)c1cc(C)c(cc1
)C
InChI:   InChI=1/C29H30N4O3/c1-4-16-35-26-14-11-23(12-15-26)29-24(19-33(32-29)25-8-6-5-7-9-25)18-30-31-28(34)20-36-27-13-10-21(2)22(3)17-27/h5-15,17-19H,4,16,20H2,1-3H3,(H,31,34)/b30-18+

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Potential Energy
Epot(MMFF94)=162.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.584 g/mol  logS: -7.69126  SlogP: 5.47404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123049  Sterimol/B1: 2.20122  Sterimol/B2: 2.54517  Sterimol/B3: 4.05663
  Sterimol/B4: 13.0807  Sterimol/L: 23.4174 
 
 Surface and Volume Properties
  Accessible surface: 856.026  Positive charged surface: 534.789  Negative charged surface: 321.237  Volume: 484.625
  Hydrophobic surface: 730.98  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.