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ENAMINE-ZINC03335101

 MMsINC code: MMs01379290
Type: Neutral
Formula: C30H24F2N6O2
SMILES:   Fc1ccc(cc1)C(=O)C=1C(c2c(C=1N)c(nc(N1CCCCC1)c2C#N)N)(CC(=O)c
1ccc(F)cc1)C#N
InChI:   InChI=1/C30H24F2N6O2/c31-19-8-4-17(5-9-19)22(39)14-30(16-34)24-21(15-33)29(38-12-2-1-3-13-38)37-28(36)23(24)26(35)25(30)27(40)18-6-10-20(32)11-7-18/h4-11H,1-3,12-14,35H2,(H2,36,37)/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=177.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.558 g/mol  logS: -6.72925  SlogP: 4.40467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103335  Sterimol/B1: 3.93803  Sterimol/B2: 4.6926  Sterimol/B3: 5.64807
  Sterimol/B4: 8.21705  Sterimol/L: 17.8256 
 
 Surface and Volume Properties
  Accessible surface: 766.323  Positive charged surface: 444.065  Negative charged surface: 322.258  Volume: 484.625
  Hydrophobic surface: 528.954  Hydrophilic surface: 237.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.