MMsINC Database Search


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MMsINC code: MMs01158661

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CCCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C21H19ClFN3O/c22-18-7-3-2-6-17(18)19-14-20(21(27)25-12-4-1-5-13-25)26(24-19)16-10-8-15(23)9-11-16/h2-3,6-11,14H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.161 kcal/mol

Physical Properties
Molecular Weight: 383.854 g/mol	logS: -5.91045	SlogP: 4.9579	Reactive groups: 0

Topological Properties
Globularity: 0.0606887	Sterimol/B1: 3.12546	Sterimol/B2: 3.16301	Sterimol/B3: 3.50054
Sterimol/B4: 10.0847	Sterimol/L: 15.1241

Surface and Volume Properties
Accessible surface: 604.181	Positive charged surface: 334.69	Negative charged surface: 269.491	Volume: 349.625
Hydrophobic surface: 570.068	Hydrophilic surface: 34.113

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.