MMsINC Database Search


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MMsINC code: MMs03153897

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H18FN3O2/c1-22-15(13-4-6-14(19)7-5-13)11-21-18(22)20-10-12-3-8-16(23)17(9-12)24-2/h3-9,11,23H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7292 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.4278	SlogP: 4.1781	Reactive groups: 0

Topological Properties
Globularity: 0.0802569	Sterimol/B1: 2.2401	Sterimol/B2: 3.70847	Sterimol/B3: 5.36637
Sterimol/B4: 5.57077	Sterimol/L: 18.4216

Surface and Volume Properties
Accessible surface: 583.454	Positive charged surface: 398.613	Negative charged surface: 184.842	Volume: 308.75
Hydrophobic surface: 485.051	Hydrophilic surface: 98.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.