MMsINC Database Search


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MMsINC code: MMs00946219

Type: Neutral
Formula: C₂₁H₁₇ClF₄N₄

SMILES:

Clc1cc(N2CCN(CC2)c2nc(cc(n2)C(F)(F)F)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C21H17ClF4N4/c22-15-2-1-3-17(12-15)29-8-10-30(11-9-29)20-27-18(13-19(28-20)21(24,25)26)14-4-6-16(23)7-5-14/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.033 kcal/mol

Physical Properties
Molecular Weight: 436.84 g/mol	logS: -7.3214	SlogP: 5.593	Reactive groups: 0

Topological Properties
Globularity: 0.0337796	Sterimol/B1: 2.43921	Sterimol/B2: 3.95072	Sterimol/B3: 5.06035
Sterimol/B4: 7.89311	Sterimol/L: 18.65

Surface and Volume Properties
Accessible surface: 660.987	Positive charged surface: 299.432	Negative charged surface: 355.888	Volume: 364.625
Hydrophobic surface: 512.981	Hydrophilic surface: 148.006

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.