MMsINC Database Search


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MMsINC code: MMs00165842

Type: Neutral
Formula: C₁₈H₁₇ClF₃N₃O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H17ClF3N3O/c19-14-4-6-15(7-5-14)23-17(26)25-10-8-24(9-11-25)16-3-1-2-13(12-16)18(20,21)22/h1-7,12H,8-11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.588 kcal/mol

Physical Properties
Molecular Weight: 383.801 g/mol	logS: -4.98363	SlogP: 5.0244	Reactive groups: 0

Topological Properties
Globularity: 0.0430924	Sterimol/B1: 2.15334	Sterimol/B2: 2.82084	Sterimol/B3: 4.90699
Sterimol/B4: 5.90695	Sterimol/L: 19.5993

Surface and Volume Properties
Accessible surface: 606.666	Positive charged surface: 292.258	Negative charged surface: 314.408	Volume: 324
Hydrophobic surface: 457.458	Hydrophilic surface: 149.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.