MMsINC Database Search


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MMsINC code: MMs01139745

Type: Neutral
Formula: C₂₂H₂₅F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H25F3N4O/c1-14-6-9-28(10-7-14)20-18-13-29(11-8-19(18)26-15(2)27-20)21(30)16-4-3-5-17(12-16)22(23,24)25/h3-5,12,14H,6-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.999 kcal/mol

Physical Properties
Molecular Weight: 418.463 g/mol	logS: -4.98945	SlogP: 4.81649	Reactive groups: 0

Topological Properties
Globularity: 0.180982	Sterimol/B1: 2.55188	Sterimol/B2: 3.28135	Sterimol/B3: 5.79942
Sterimol/B4: 10.0053	Sterimol/L: 14.6861

Surface and Volume Properties
Accessible surface: 643.553	Positive charged surface: 396.642	Negative charged surface: 246.911	Volume: 378.875
Hydrophobic surface: 452.628	Hydrophilic surface: 190.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.