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MMsINC code: MMs03184802

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCC(O)(CC1)c1cccnc1

InChI:

InChI=1/C19H22FN3O2/c20-17-5-3-15(4-6-17)12-22-18(24)14-23-10-7-19(25,8-11-23)16-2-1-9-21-13-16/h1-6,9,13,25H,7-8,10-12,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.716 kcal/mol

Physical Properties
Molecular Weight: 343.402 g/mol	logS: -2.58348	SlogP: 2.3984	Reactive groups: 0

Topological Properties
Globularity: 0.0467204	Sterimol/B1: 2.75991	Sterimol/B2: 2.94961	Sterimol/B3: 4.32829
Sterimol/B4: 4.69315	Sterimol/L: 20.4434

Surface and Volume Properties
Accessible surface: 606.977	Positive charged surface: 411.068	Negative charged surface: 195.909	Volume: 328.375
Hydrophobic surface: 516.842	Hydrophilic surface: 90.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03184803
PUBCHEM-ZINC04928236