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NCID-ZINC05841372

 MMsINC code: MMs02505706
Type: Neutral
Formula: C33H30N4O2
SMILES:   O(C)c1ccc(cc1)C1N(N=C(C1)c1c(n(nc1C)-c1ccccc1)-c1ccc(cc1O)C)
c1ccccc1
InChI:   InChI=1/C33H30N4O2/c1-22-14-19-28(31(38)20-22)33-32(23(2)34-37(33)26-12-8-5-9-13-26)29-21-30(24-15-17-27(39-3)18-16-24)36(35-29)25-10-6-4-7-11-25/h4-20,30,38H,21H2,1-3H3/t30-/m0/s1

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Potential Energy
Epot(MMFF94)=180.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.629 g/mol  logS: -8.20478  SlogP: 7.32154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189337  Sterimol/B1: 2.34496  Sterimol/B2: 4.37825  Sterimol/B3: 6.07479
  Sterimol/B4: 10.9724  Sterimol/L: 17.5602 
 
 Surface and Volume Properties
  Accessible surface: 803.367  Positive charged surface: 500.026  Negative charged surface: 303.34  Volume: 512.625
  Hydrophobic surface: 744.21  Hydrophilic surface: 59.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.