MMsINC Database Search


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MMsINC code: MMs02626910

Type: Neutral
Formula: C₁₇H₁₉F₂N₃O

SMILES:

Fc1cccc(F)c1CC=1N=C(NC(=O)C=1C)NC1CCCC1

InChI:

InChI=1/C17H19F2N3O/c1-10-15(9-12-13(18)7-4-8-14(12)19)21-17(22-16(10)23)20-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5807 kcal/mol

Physical Properties
Molecular Weight: 319.355 g/mol	logS: -4.19882	SlogP: 2.79927	Reactive groups: 0

Topological Properties
Globularity: 0.106102	Sterimol/B1: 3.09031	Sterimol/B2: 3.45458	Sterimol/B3: 3.71812
Sterimol/B4: 8.24768	Sterimol/L: 14.1578

Surface and Volume Properties
Accessible surface: 528.463	Positive charged surface: 348.927	Negative charged surface: 179.536	Volume: 295.125
Hydrophobic surface: 434.844	Hydrophilic surface: 93.619

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: no related molecules available.