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MMsINC code: MMs01350310

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂

SMILES:

Fc1cc(NC(=O)CN2CCN(CC2)c2ccc(O)cc2)ccc1C

InChI:

InChI=1/C19H22FN3O2/c1-14-2-3-15(12-18(14)20)21-19(25)13-22-8-10-23(11-9-22)16-4-6-17(24)7-5-16/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.505 kcal/mol

Physical Properties
Molecular Weight: 343.402 g/mol	logS: -3.44895	SlogP: 2.60042	Reactive groups: 0

Topological Properties
Globularity: 0.045463	Sterimol/B1: 2.46409	Sterimol/B2: 3.08793	Sterimol/B3: 3.96558
Sterimol/B4: 6.41551	Sterimol/L: 19.7038

Surface and Volume Properties
Accessible surface: 611.359	Positive charged surface: 413.975	Negative charged surface: 197.384	Volume: 330.125
Hydrophobic surface: 510.376	Hydrophilic surface: 100.983

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

MMs01350311
ENAMINE-ZINC03285413