MMsINC Database Search


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MMsINC code: MMs02800007

Type: Neutral
Formula: C₂₀H₁₆ClF₃N₂O

SMILES:

Clc1nc2c(cc1CN(Cc1ccccc1)C(=O)C(F)(F)F)cc(cc2)C

InChI:

InChI=1/C20H16ClF3N2O/c1-13-7-8-17-15(9-13)10-16(18(21)25-17)12-26(19(27)20(22,23)24)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.575 kcal/mol

Physical Properties
Molecular Weight: 392.808 g/mol	logS: -6.38392	SlogP: 6.24042	Reactive groups: 0

Topological Properties
Globularity: 0.0522556	Sterimol/B1: 3.25322	Sterimol/B2: 3.69543	Sterimol/B3: 4.35312
Sterimol/B4: 5.93501	Sterimol/L: 17.7839

Surface and Volume Properties
Accessible surface: 583.028	Positive charged surface: 261.653	Negative charged surface: 315.84	Volume: 335.25
Hydrophobic surface: 441.643	Hydrophilic surface: 141.385

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.