MMsINC Database Search


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MMsINC code: MMs00719221

Type: Neutral
Formula: C₂₁H₂₂ClNO₂

SMILES:

Clc1c2c(cccc2)c(OCCOCCNCc2ccccc2)cc1

InChI:

InChI=1/C21H22ClNO2/c22-20-10-11-21(19-9-5-4-8-18(19)20)25-15-14-24-13-12-23-16-17-6-2-1-3-7-17/h1-11,23H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6554 kcal/mol

Physical Properties
Molecular Weight: 355.865 g/mol	logS: -5.72491	SlogP: 4.9448	Reactive groups: 0

Topological Properties
Globularity: 0.137753	Sterimol/B1: 2.67007	Sterimol/B2: 4.1353	Sterimol/B3: 5.44756
Sterimol/B4: 8.08358	Sterimol/L: 17.5589

Surface and Volume Properties
Accessible surface: 667.016	Positive charged surface: 404.214	Negative charged surface: 253.708	Volume: 350.75
Hydrophobic surface: 644.174	Hydrophilic surface: 22.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00719222
CHEMBRIDGE-ZINC02822329