MMsINC Database Search


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MMsINC code: MMs02897574

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(CC)(CC)C#C

InChI:

InChI=1/C18H18Cl2N2O2/c1-5-18(6-2,7-3)21-17(23)14-11(4)24-22-16(14)15-12(19)9-8-10-13(15)20/h1,8-10H,6-7H2,2-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2045 kcal/mol

Physical Properties
Molecular Weight: 365.26 g/mol	logS: -6.33112	SlogP: 4.87863	Reactive groups: 0

Topological Properties
Globularity: 0.20522	Sterimol/B1: 2.23993	Sterimol/B2: 4.12896	Sterimol/B3: 5.31497
Sterimol/B4: 8.81421	Sterimol/L: 13.0447

Surface and Volume Properties
Accessible surface: 559.322	Positive charged surface: 249.408	Negative charged surface: 309.914	Volume: 334.75
Hydrophobic surface: 496.706	Hydrophilic surface: 62.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.