MMsINC Database Search


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MMsINC code: MMs02638942

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1ccccc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-11-5-4-10-18(19)20(24)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8181 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.45537	SlogP: 2.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0454783	Sterimol/B1: 3.18876	Sterimol/B2: 3.64062	Sterimol/B3: 4.40046
Sterimol/B4: 4.79222	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 610.086	Positive charged surface: 370.509	Negative charged surface: 239.577	Volume: 342.375
Hydrophobic surface: 549.79	Hydrophilic surface: 60.296

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:

MMs02638941
PUBCHEM-ZINC00202199