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MMsINC code: MMs00363569

Type: Neutral
Formula: C₂₁H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(N2C(=O)C(N3CCN(CC3)Cc3ccccc3)CC2=O)cc(Cl)c1

InChI:

InChI=1/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.069 kcal/mol

Physical Properties
Molecular Weight: 418.324 g/mol	logS: -5.08015	SlogP: 3.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0697936	Sterimol/B1: 3.58507	Sterimol/B2: 3.808	Sterimol/B3: 5.04351
Sterimol/B4: 5.6223	Sterimol/L: 19.5656

Surface and Volume Properties
Accessible surface: 673.609	Positive charged surface: 353.975	Negative charged surface: 319.634	Volume: 373.875
Hydrophobic surface: 599.298	Hydrophilic surface: 74.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00363570
ASINEX-ZINC04714005