MMsINC Database Search


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MMsINC code: MMs02113339

Type: Neutral
Formula: C₂₂H₁₇ClF₃N₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C22H17ClF3N3/c1-13-9-18-19(10-14(13)2)29(21(28-18)17-7-4-8-27-20(17)23)12-15-5-3-6-16(11-15)22(24,25)26/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.244 kcal/mol

Physical Properties
Molecular Weight: 415.846 g/mol	logS: -7.94395	SlogP: 7.01354	Reactive groups: 0

Topological Properties
Globularity: 0.127622	Sterimol/B1: 2.75061	Sterimol/B2: 4.00729	Sterimol/B3: 4.62253
Sterimol/B4: 9.09075	Sterimol/L: 14.7568

Surface and Volume Properties
Accessible surface: 611.514	Positive charged surface: 283.525	Negative charged surface: 327.99	Volume: 364.125
Hydrophobic surface: 471.454	Hydrophilic surface: 140.06

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.