MMsINC Database Search


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MMsINC code: MMs00195798

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NCC1(CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21Cl2NO2/c1-25-16-7-4-14(5-8-16)20(10-2-3-11-20)13-23-19(24)17-9-6-15(21)12-18(17)22/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.088 kcal/mol

Physical Properties
Molecular Weight: 378.299 g/mol	logS: -6.21128	SlogP: 5.2438	Reactive groups: 0

Topological Properties
Globularity: 0.130667	Sterimol/B1: 2.52356	Sterimol/B2: 3.75401	Sterimol/B3: 4.16071
Sterimol/B4: 10.0031	Sterimol/L: 15.2498

Surface and Volume Properties
Accessible surface: 611.725	Positive charged surface: 338.121	Negative charged surface: 273.604	Volume: 349.5
Hydrophobic surface: 577.633	Hydrophilic surface: 34.092

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.