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IBS-ZINC05197864

 MMsINC code: MMs01928886
Type: Neutral
Formula: C23H23FN4O3
SMILES:   Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-10-5-4-9-17(27)25-14)21(29)18-20(15-7-6-8-16(24)13-15)28(12-11-26(2)3)23(31)22(18)30/h4-10,13,18,20H,11-12H2,1-3H3/t18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=80.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.65096  SlogP: 2.43672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128613  Sterimol/B1: 2.6467  Sterimol/B2: 4.73482  Sterimol/B3: 6.23501
  Sterimol/B4: 7.64633  Sterimol/L: 16.9005 
 
 Surface and Volume Properties
  Accessible surface: 661.813  Positive charged surface: 402.064  Negative charged surface: 259.749  Volume: 395.875
  Hydrophobic surface: 552.884  Hydrophilic surface: 108.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01928890
IBS-ZINC05197864


MMs01928889
IBS-ZINC05197864


MMs01928892
IBS-ZINC05197864


MMs01928891
IBS-ZINC05197864


MMs01928893
IBS-ZINC05197864


MMs01928887
IBS-ZINC05197864


MMs01928888
IBS-ZINC05197864