MMsINC Database Search


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MMsINC code: MMs02614122

Type: Neutral
Formula: C₁₅H₁₇F₂N₃O₃

SMILES:

Fc1cc(F)ccc1CN1C(NCCCO)=CC(=O)N(C)C1=O

InChI:

InChI=1/C15H17F2N3O3/c1-19-14(22)8-13(18-5-2-6-21)20(15(19)23)9-10-3-4-11(16)7-12(10)17/h3-4,7-8,18,21H,2,5-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6059 kcal/mol

Physical Properties
Molecular Weight: 325.315 g/mol	logS: -2.67986	SlogP: 1.4386	Reactive groups: 0

Topological Properties
Globularity: 0.10395	Sterimol/B1: 3.14281	Sterimol/B2: 3.47185	Sterimol/B3: 4.3474
Sterimol/B4: 7.99884	Sterimol/L: 14.0901

Surface and Volume Properties
Accessible surface: 536.809	Positive charged surface: 354.082	Negative charged surface: 182.726	Volume: 279.125
Hydrophobic surface: 406.83	Hydrophilic surface: 129.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.