MMsINC Database Search


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MMsINC code: MMs01160768

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CCCCC2)-c2ccccc2F)cc1

InChI:

InChI=1/C21H19ClFN3O/c22-15-8-10-16(11-9-15)26-20(21(27)25-12-4-1-5-13-25)14-19(24-26)17-6-2-3-7-18(17)23/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)=108.52 kcal/mol

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

Topological Properties
Globularity: 0.0603754	Sterimol/B1: 3.17247	Sterimol/B2: 3.34586	Sterimol/B3: 3.4929
Sterimol/B4: 10.7644	Sterimol/L: 15.1107

Surface and Volume Properties
Accessible surface: 615.759	Positive charged surface: 334.314	Negative charged surface: 281.446	Volume: 351.25
Hydrophobic surface: 579	Hydrophilic surface: 36.759

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.