MMsINC Database Search


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MMsINC code: MMs02107562

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1Cn1c2ncccc2cc1C(C)(C)C

InChI:

InChI=1/C18H18Cl2N2/c1-18(2,3)16-9-12-5-4-8-21-17(12)22(16)11-13-6-7-14(19)10-15(13)20/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.543 kcal/mol

Physical Properties
Molecular Weight: 333.262 g/mol	logS: -6.17545	SlogP: 5.9553	Reactive groups: 0

Topological Properties
Globularity: 0.190781	Sterimol/B1: 2.08103	Sterimol/B2: 3.27605	Sterimol/B3: 4.32545
Sterimol/B4: 9.0928	Sterimol/L: 13.3143

Surface and Volume Properties
Accessible surface: 515.815	Positive charged surface: 274.151	Negative charged surface: 235.952	Volume: 308
Hydrophobic surface: 462.695	Hydrophilic surface: 53.12

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.