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MMsINC code: MMs00783049

Type: Ionized
Formula: C₂₀H₂₃ClFN₂O+

SMILES:

Clc1cc(F)ccc1C[NH+]1CCN(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6964 kcal/mol

Physical Properties
Molecular Weight: 361.868 g/mol	logS: -4.18792	SlogP: 2.60537	Reactive groups: 0

Topological Properties
Globularity: 0.0719852	Sterimol/B1: 2.72186	Sterimol/B2: 3.81727	Sterimol/B3: 3.89247
Sterimol/B4: 7.2929	Sterimol/L: 17.5126

Surface and Volume Properties
Accessible surface: 628.753	Positive charged surface: 383.378	Negative charged surface: 245.375	Volume: 350.875
Hydrophobic surface: 580.188	Hydrophilic surface: 48.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00783048
CHEMBRIDGE-ZINC04748889