MMsINC Database Search


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MMsINC code: MMs00899053

Type: Neutral
Formula: C₂₁H₂₀ClF₂N₃O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)N2CCN(CC2)c2ccccc2F)ccc1F

InChI:

InChI=1/C21H20ClF2N3O2/c22-16-12-15(5-6-17(16)23)27-13-14(11-20(27)28)21(29)26-9-7-25(8-10-26)19-4-2-1-3-18(19)24/h1-6,12,14H,7-11,13H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.436 kcal/mol

Physical Properties
Molecular Weight: 419.859 g/mol	logS: -4.52964	SlogP: 3.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0551372	Sterimol/B1: 2.61892	Sterimol/B2: 3.42222	Sterimol/B3: 4.20402
Sterimol/B4: 5.63133	Sterimol/L: 20.1654

Surface and Volume Properties
Accessible surface: 647.158	Positive charged surface: 350.704	Negative charged surface: 296.454	Volume: 364
Hydrophobic surface: 577.491	Hydrophilic surface: 69.667

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

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.