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MMsINC code: MMs01936503

Type: Neutral
Formula: C₁₄H₁₈FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C14H18FN3O/c1-18(2)7-3-6-16-14(19)13-9-10-8-11(15)4-5-12(10)17-13/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4538 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -2.36847	SlogP: 1.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0178244	Sterimol/B1: 2.39692	Sterimol/B2: 2.72039	Sterimol/B3: 3.68978
Sterimol/B4: 5.79155	Sterimol/L: 18.0003

Surface and Volume Properties
Accessible surface: 519.615	Positive charged surface: 358.288	Negative charged surface: 155.627	Volume: 256.125
Hydrophobic surface: 443.83	Hydrophilic surface: 75.785

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

MMs01936504
IBS-ZINC05271858