MMsINC Database Search


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MMsINC code: MMs01393597

Type: Neutral
Formula: C₂₁H₁₆ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)C(Nc1ccccc1)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C21H16ClF3N2O/c22-17-12-11-15(21(23,24)25)13-18(17)27-20(28)19(14-7-3-1-4-8-14)26-16-9-5-2-6-10-16/h1-13,19,26H,(H,27,28)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.316 kcal/mol

Physical Properties
Molecular Weight: 404.819 g/mol	logS: -6.73651	SlogP: 6.5577	Reactive groups: 0

Topological Properties
Globularity: 0.154768	Sterimol/B1: 2.4129	Sterimol/B2: 3.26057	Sterimol/B3: 6.8314
Sterimol/B4: 8.35787	Sterimol/L: 16.2922

Surface and Volume Properties
Accessible surface: 637.821	Positive charged surface: 262.519	Negative charged surface: 375.302	Volume: 351.125
Hydrophobic surface: 502.305	Hydrophilic surface: 135.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.