MMsINC Database Search


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MMsINC code: MMs02324571

Type: Neutral
Formula: C₂₀H₂₂ClNO

SMILES:

Clc1ccccc1\C=C\CN1CCC(O)(CC1)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-19-11-5-4-7-17(19)8-6-14-22-15-12-20(23,13-16-22)18-9-2-1-3-10-18/h1-11,23H,12-16H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4746 kcal/mol

Physical Properties
Molecular Weight: 327.855 g/mol	logS: -4.61418	SlogP: 4.6483	Reactive groups: 0

Topological Properties
Globularity: 0.0849526	Sterimol/B1: 2.78186	Sterimol/B2: 3.43377	Sterimol/B3: 4.65163
Sterimol/B4: 6.01094	Sterimol/L: 17.6149

Surface and Volume Properties
Accessible surface: 588.51	Positive charged surface: 333.483	Negative charged surface: 255.027	Volume: 328.625
Hydrophobic surface: 545.286	Hydrophilic surface: 43.224

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02324572
NCID-ZINC01692969