MMsINC Database Search


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MMsINC code: MMs02614206

Type: Neutral
Formula: C₂₃H₁₈ClFN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(F)cc1)C

InChI:

InChI=1/C23H18ClFN4/c1-15-28-22(11-23(29-15)27-12-16-2-6-20(24)7-3-16)19-10-18(13-26-14-19)17-4-8-21(25)9-5-17/h2-11,13-14H,12H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1404 kcal/mol

Physical Properties
Molecular Weight: 404.876 g/mol	logS: -6.74834	SlogP: 6.18502	Reactive groups: 0

Topological Properties
Globularity: 0.022481	Sterimol/B1: 2.06259	Sterimol/B2: 3.61448	Sterimol/B3: 3.62221
Sterimol/B4: 8.89708	Sterimol/L: 22.4395

Surface and Volume Properties
Accessible surface: 688.557	Positive charged surface: 353.013	Negative charged surface: 319.33	Volume: 378
Hydrophobic surface: 605.708	Hydrophilic surface: 82.849

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.