MMsINC Database Search


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MMsINC code: MMs02098575

Type: Neutral
Formula: C₁₇H₁₆ClF₃N₂O₂

SMILES:

Clc1cc(cnc1OCCN(C(=O)Cc1ccccc1)C)C(F)(F)F

InChI:

InChI=1/C17H16ClF3N2O2/c1-23(15(24)9-12-5-3-2-4-6-12)7-8-25-16-14(18)10-13(11-22-16)17(19,20)21/h2-6,10-11H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6467 kcal/mol

Physical Properties
Molecular Weight: 372.774 g/mol	logS: -4.17517	SlogP: 4.14517	Reactive groups: 0

Topological Properties
Globularity: 0.0681029	Sterimol/B1: 2.17693	Sterimol/B2: 2.33228	Sterimol/B3: 4.65018
Sterimol/B4: 8.65943	Sterimol/L: 15.7423

Surface and Volume Properties
Accessible surface: 574.899	Positive charged surface: 331.192	Negative charged surface: 243.707	Volume: 317.5
Hydrophobic surface: 443.18	Hydrophilic surface: 131.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.