MMsINC Database Search


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MMsINC code: MMs00078082

Type: Neutral
Formula: C₁₆H₂₁F₂N₃O₃

SMILES:

Fc1cc(NC(=O)CCN2CCN(CC2)C(OCC)=O)ccc1F

InChI:

InChI=1/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1894 kcal/mol

Physical Properties
Molecular Weight: 341.358 g/mol	logS: -2.57619	SlogP: 2.0675	Reactive groups: 0

Topological Properties
Globularity: 0.0299134	Sterimol/B1: 2.07898	Sterimol/B2: 2.53532	Sterimol/B3: 4.04576
Sterimol/B4: 6.84007	Sterimol/L: 20.0081

Surface and Volume Properties
Accessible surface: 608.836	Positive charged surface: 423.091	Negative charged surface: 185.745	Volume: 310.125
Hydrophobic surface: 505.252	Hydrophilic surface: 103.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00078083
ASINEX-ZINC00119835