MMsINC Database Search


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MMsINC code: MMs00156517

Type: Tautomer
Formula: C₁₇H₁₇Cl₃N₂

SMILES:

Clc1cc(Cl)ccc1CN1CCN(CC1)c1cc(Cl)ccc1

InChI:

InChI=1/C17H17Cl3N2/c18-14-2-1-3-16(10-14)22-8-6-21(7-9-22)12-13-4-5-15(19)11-17(13)20/h1-5,10-11H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.606 kcal/mol

Physical Properties
Molecular Weight: 355.696 g/mol	logS: -5.32979	SlogP: 5.2354	Reactive groups: 0

Topological Properties
Globularity: 0.10501	Sterimol/B1: 2.45991	Sterimol/B2: 3.62397	Sterimol/B3: 4.18186
Sterimol/B4: 6.03115	Sterimol/L: 16.5296

Surface and Volume Properties
Accessible surface: 565.851	Positive charged surface: 270.925	Negative charged surface: 294.927	Volume: 313.875
Hydrophobic surface: 549.292	Hydrophilic surface: 16.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00156516
ASINEX-ZINC00752424