MMsINC Database Search


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MMsINC code: MMs01412413

Type: Neutral
Formula: C₁₇H₁₆ClF₃N₂O

SMILES:

Clc1ccc(NC(=O)CNc2ccccc2CC)cc1C(F)(F)F

InChI:

InChI=1/C17H16ClF3N2O/c1-2-11-5-3-4-6-15(11)22-10-16(24)23-12-7-8-14(18)13(9-12)17(19,20)21/h3-9,22H,2,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4615 kcal/mol

Physical Properties
Molecular Weight: 356.775 g/mol	logS: -5.6443	SlogP: 5.28327	Reactive groups: 0

Topological Properties
Globularity: 0.0381123	Sterimol/B1: 2.24377	Sterimol/B2: 2.55486	Sterimol/B3: 4.36968
Sterimol/B4: 7.2255	Sterimol/L: 17.2584

Surface and Volume Properties
Accessible surface: 579.531	Positive charged surface: 273.188	Negative charged surface: 306.343	Volume: 307.75
Hydrophobic surface: 413.435	Hydrophilic surface: 166.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.