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IBS-ZINC02232964

 MMsINC code: MMs01810939
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(\N=C\2/c3c4N(C/2=O)C(CC(c4ccc3)(C)c2ccccc2)(C)C)c
c1
InChI:   InChI=1/C28H28N2O2/c1-5-32-21-16-14-20(15-17-21)29-24-22-12-9-13-23-25(22)30(26(24)31)27(2,3)18-28(23,4)19-10-7-6-8-11-19/h6-17H,5,18H2,1-4H3/b29-24+/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=187.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.42869  SlogP: 6.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904184  Sterimol/B1: 3.23265  Sterimol/B2: 4.13245  Sterimol/B3: 5.03281
  Sterimol/B4: 7.91687  Sterimol/L: 17.7145 
 
 Surface and Volume Properties
  Accessible surface: 694.562  Positive charged surface: 426.724  Negative charged surface: 267.838  Volume: 423.875
  Hydrophobic surface: 567.681  Hydrophilic surface: 126.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.