MMsINC Database Search


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MMsINC code: MMs00146818

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1cc(Cl)ccc1

InChI:

InChI=1/C21H19Cl2N3O2/c1-14-19(20(24-28-14)17-7-2-3-8-18(17)23)21(27)26-11-9-25(10-12-26)16-6-4-5-15(22)13-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.848 kcal/mol

Physical Properties
Molecular Weight: 416.308 g/mol	logS: -6.11911	SlogP: 4.91922	Reactive groups: 0

Topological Properties
Globularity: 0.208348	Sterimol/B1: 2.06945	Sterimol/B2: 4.55238	Sterimol/B3: 4.57784
Sterimol/B4: 9.46676	Sterimol/L: 14.9581

Surface and Volume Properties
Accessible surface: 632.071	Positive charged surface: 303.092	Negative charged surface: 328.979	Volume: 368.875
Hydrophobic surface: 582.683	Hydrophilic surface: 49.388

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.