MMsINC Database Search


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MMsINC code: MMs00783048

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O

SMILES:

Clc1cc(F)ccc1CN1CCN(CC1)C(=O)CCc1ccccc1

InChI:

InChI=1/C20H22ClFN2O/c21-19-14-18(22)8-7-17(19)15-23-10-12-24(13-11-23)20(25)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5925 kcal/mol

Physical Properties
Molecular Weight: 360.86 g/mol	logS: -4.21231	SlogP: 4.02247	Reactive groups: 0

Topological Properties
Globularity: 0.0740406	Sterimol/B1: 3.04292	Sterimol/B2: 3.6168	Sterimol/B3: 3.70293
Sterimol/B4: 7.26578	Sterimol/L: 16.6053

Surface and Volume Properties
Accessible surface: 619.243	Positive charged surface: 369.729	Negative charged surface: 249.514	Volume: 342.625
Hydrophobic surface: 582.876	Hydrophilic surface: 36.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00783049
CHEMBRIDGE-ZINC04748889