MMsINC Database Search


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MMsINC code: MMs00272385

Type: Neutral
Formula: C₁₈H₁₈ClF₃N₄O

SMILES:

Clc1ccc(cc1)C1Nc2n(nc(c2)C(=O)N2CCCC2)C(C1)C(F)(F)F

InChI:

InChI=1/C18H18ClF3N4O/c19-12-5-3-11(4-6-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-7-1-2-8-25/h3-6,10,13,15,23H,1-2,7-9H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3035 kcal/mol

Physical Properties
Molecular Weight: 398.816 g/mol	logS: -4.50388	SlogP: 5.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0441206	Sterimol/B1: 2.3587	Sterimol/B2: 4.76837	Sterimol/B3: 4.9116
Sterimol/B4: 4.96542	Sterimol/L: 19.3161

Surface and Volume Properties
Accessible surface: 603.967	Positive charged surface: 318.043	Negative charged surface: 285.924	Volume: 334.375
Hydrophobic surface: 455.468	Hydrophilic surface: 148.499

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

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.