MMsINC Database Search


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MMsINC code: MMs00580232

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)NC1CCN(CC1)C1CC(=O)NC1=O

InChI:

InChI=1/C16H18FN3O3/c17-11-3-1-10(2-4-11)15(22)18-12-5-7-20(8-6-12)13-9-14(21)19-16(13)23/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8536 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -2.8669	SlogP: 0.435	Reactive groups: 0

Topological Properties
Globularity: 0.0575786	Sterimol/B1: 2.40747	Sterimol/B2: 3.20901	Sterimol/B3: 4.39689
Sterimol/B4: 4.88372	Sterimol/L: 17.519

Surface and Volume Properties
Accessible surface: 540.866	Positive charged surface: 326.057	Negative charged surface: 214.809	Volume: 284.125
Hydrophobic surface: 378.547	Hydrophilic surface: 162.319

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

MMs00580233
CHEMBLOCK-ZINC04785274