MMsINC Database Search


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MMsINC code: MMs01492561

Type: Neutral
Formula: C₁₈H₂₁F₃N₄O₃

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N(CC)C=1C(=O)NC(=O)N(CCCC)C=1N

InChI:

InChI=1/C18H21F3N4O3/c1-3-5-9-25-14(22)13(15(26)23-17(25)28)24(4-2)16(27)11-7-6-8-12(10-11)18(19,20)21/h6-8,10H,3-5,9,22H2,1-2H3,(H,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.846 kcal/mol

Physical Properties
Molecular Weight: 398.385 g/mol	logS: -4.68117	SlogP: 2.9587	Reactive groups: 0

Topological Properties
Globularity: 0.277921	Sterimol/B1: 2.65637	Sterimol/B2: 5.01784	Sterimol/B3: 6.34739
Sterimol/B4: 7.07674	Sterimol/L: 14.4321

Surface and Volume Properties
Accessible surface: 591.191	Positive charged surface: 321.034	Negative charged surface: 270.158	Volume: 339.5
Hydrophobic surface: 302.537	Hydrophilic surface: 288.654

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.