MMsINC Database Search


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MMsINC code: MMs00723613

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1cc(ccc1C)C(=O)NCCOc1ccccc1-c1ccccc1

InChI:

InChI=1/C22H20ClNO2/c1-16-11-12-18(15-20(16)23)22(25)24-13-14-26-21-10-6-5-9-19(21)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1017 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -6.69687	SlogP: 5.12422	Reactive groups: 0

Topological Properties
Globularity: 0.127319	Sterimol/B1: 3.44078	Sterimol/B2: 5.00935	Sterimol/B3: 5.73943
Sterimol/B4: 6.02277	Sterimol/L: 16.5009

Surface and Volume Properties
Accessible surface: 631.584	Positive charged surface: 332.816	Negative charged surface: 293.286	Volume: 356.375
Hydrophobic surface: 594.204	Hydrophilic surface: 37.38

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.