MMsINC Database Search


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MMsINC code: MMs03936124

Type: Neutral
Formula: C₂₁H₁₈ClF₃N₄O₂

SMILES:

Clc1cc(cnc1N1CCCN(CC1)C(=O)C(=O)c1c2c([nH]c1)cccc2)C(F)(F)F

InChI:

InChI=1/C21H18ClF3N4O2/c22-16-10-13(21(23,24)25)11-27-19(16)28-6-3-7-29(9-8-28)20(31)18(30)15-12-26-17-5-2-1-4-14(15)17/h1-2,4-5,10-12,26H,3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.331 kcal/mol

Physical Properties
Molecular Weight: 450.848 g/mol	logS: -4.96259	SlogP: 4.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0717191	Sterimol/B1: 2.88361	Sterimol/B2: 3.17409	Sterimol/B3: 4.36507
Sterimol/B4: 8.70112	Sterimol/L: 17.2698

Surface and Volume Properties
Accessible surface: 654.757	Positive charged surface: 332.616	Negative charged surface: 315.689	Volume: 375.5
Hydrophobic surface: 457.135	Hydrophilic surface: 197.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.