MMsINC Database Search


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MMsINC code: MMs00726594

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H18Cl2N2/c1-3-21(4-2)16-9-7-15(8-10-16)20-12-13-5-6-14(18)11-17(13)19/h5-12H,3-4H2,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8828 kcal/mol

Physical Properties
Molecular Weight: 321.251 g/mol	logS: -5.36003	SlogP: 5.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0537377	Sterimol/B1: 2.46043	Sterimol/B2: 2.84081	Sterimol/B3: 4.58394
Sterimol/B4: 6.1234	Sterimol/L: 17.5555

Surface and Volume Properties
Accessible surface: 573.418	Positive charged surface: 306.833	Negative charged surface: 266.585	Volume: 306
Hydrophobic surface: 501.05	Hydrophilic surface: 72.368

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

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Ions/Tautomers related molecules: no related molecules available.