MMsINC Database Search


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MMsINC code: MMs01569625

Type: Neutral
Formula: C₁₉H₁₆ClF₃N₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)N(CCC#N)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C19H16ClF3N2O2/c1-13-10-15(20)6-7-17(13)27-12-18(26)25(9-3-8-24)16-5-2-4-14(11-16)19(21,22)23/h2,4-7,10-11H,3,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.862 kcal/mol

Physical Properties
Molecular Weight: 396.796 g/mol	logS: -5.5363	SlogP: 5.3044	Reactive groups: 0

Topological Properties
Globularity: 0.0823747	Sterimol/B1: 2.11138	Sterimol/B2: 3.93584	Sterimol/B3: 4.45702
Sterimol/B4: 9.92469	Sterimol/L: 17.5542

Surface and Volume Properties
Accessible surface: 634.382	Positive charged surface: 272.081	Negative charged surface: 362.301	Volume: 340.625
Hydrophobic surface: 421.963	Hydrophilic surface: 212.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.