MMsINC Database Search


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MMsINC code: MMs02945104

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1c(OCCNC(=O)c2ccccc2-c2ccccc2)cccc1Cl

InChI:

InChI=1/C21H17Cl2NO2/c22-18-11-6-12-19(20(18)23)26-14-13-24-21(25)17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-12H,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.222 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -7.27069	SlogP: 5.4692	Reactive groups: 0

Topological Properties
Globularity: 0.0682212	Sterimol/B1: 2.40092	Sterimol/B2: 3.81136	Sterimol/B3: 4.27263
Sterimol/B4: 8.44602	Sterimol/L: 17.6265

Surface and Volume Properties
Accessible surface: 647.685	Positive charged surface: 324.873	Negative charged surface: 320.456	Volume: 350.875
Hydrophobic surface: 629.841	Hydrophilic surface: 17.844

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.