MMsINC Database Search


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MMsINC code: MMs02649899

Type: Neutral
Formula: C₁₈H₂₂Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)CN(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H22Cl2N2/c1-21(2)10-11-22(13-15-6-4-3-5-7-15)14-16-8-9-17(19)18(20)12-16/h3-9,12H,10-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0042 kcal/mol

Physical Properties
Molecular Weight: 337.294 g/mol	logS: -4.3907	SlogP: 5.09	Reactive groups: 0

Topological Properties
Globularity: 0.194716	Sterimol/B1: 2.69741	Sterimol/B2: 2.74262	Sterimol/B3: 4.83723
Sterimol/B4: 8.75526	Sterimol/L: 14.9701

Surface and Volume Properties
Accessible surface: 601.539	Positive charged surface: 351.663	Negative charged surface: 249.876	Volume: 330.875
Hydrophobic surface: 588.262	Hydrophilic surface: 13.277

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02649900
PUBCHEM-ZINC00280087