MMsINC Database Search


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MMsINC code: MMs02526421

Type: Neutral
Formula: C₁₈H₁₈F₄N₄O

SMILES:

Fc1ccc(cc1)C1Nc2n(nc(c2)C(=O)N2CCCC2)C(C1)C(F)(F)F

InChI:

InChI=1/C18H18F4N4O/c19-12-5-3-11(4-6-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-7-1-2-8-25/h3-6,10,13,15,23H,1-2,7-9H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1577 kcal/mol

Physical Properties
Molecular Weight: 382.361 g/mol	logS: -4.06457	SlogP: 4.5294	Reactive groups: 0

Topological Properties
Globularity: 0.044331	Sterimol/B1: 2.35995	Sterimol/B2: 4.76036	Sterimol/B3: 4.92087
Sterimol/B4: 4.95273	Sterimol/L: 18.3977

Surface and Volume Properties
Accessible surface: 583.43	Positive charged surface: 328.603	Negative charged surface: 254.827	Volume: 324.125
Hydrophobic surface: 434.931	Hydrophilic surface: 148.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.