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MMsINC code: MMs01143775

Type: Neutral
Formula: C₁₈H₂₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC)\NC(CCCN(CC)CC)C

InChI:

InChI=1/C18H28FN3O2/c1-5-22(6-2)13-9-10-14(3)20-18(24-4)21-17(23)15-11-7-8-12-16(15)19/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,20,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1277 kcal/mol

Physical Properties
Molecular Weight: 337.439 g/mol	logS: -3.66795	SlogP: 3.0684	Reactive groups: 0

Topological Properties
Globularity: 0.168403	Sterimol/B1: 4.25251	Sterimol/B2: 4.78828	Sterimol/B3: 6.01966
Sterimol/B4: 6.82736	Sterimol/L: 14.0469

Surface and Volume Properties
Accessible surface: 650.681	Positive charged surface: 460.342	Negative charged surface: 190.339	Volume: 345.875
Hydrophobic surface: 543.958	Hydrophilic surface: 106.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01143776
COMGENEX-ZINC04513179