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MMsINC code: MMs01053167

Type: Neutral
Formula: C₂₂H₂₇F₂N₃O

SMILES:

Fc1cc(NC(=O)N(Cc2ccc(F)cc2)C2CCN(CC2)CC)ccc1C

InChI:

InChI=1/C22H27F2N3O/c1-3-26-12-10-20(11-13-26)27(15-17-5-7-18(23)8-6-17)22(28)25-19-9-4-16(2)21(24)14-19/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0838 kcal/mol

Physical Properties
Molecular Weight: 387.474 g/mol	logS: -4.61801	SlogP: 5.05802	Reactive groups: 0

Topological Properties
Globularity: 0.147702	Sterimol/B1: 2.31987	Sterimol/B2: 2.56919	Sterimol/B3: 5.86987
Sterimol/B4: 10.1789	Sterimol/L: 15.7511

Surface and Volume Properties
Accessible surface: 654.796	Positive charged surface: 421.051	Negative charged surface: 233.745	Volume: 378.75
Hydrophobic surface: 609.033	Hydrophilic surface: 45.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01053168
CHEMDIV-ZINC06877678