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MMsINC code: MMs00402561

Type: Ionized
Formula: C₂₁H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1C(=O)NC1CC[NH+](CC1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H24ClN3O2/c22-19-9-5-4-8-18(19)21(27)24-17-10-12-25(13-11-17)15-20(26)23-14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,26)(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2229 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -4.63165	SlogP: 1.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0482759	Sterimol/B1: 3.11672	Sterimol/B2: 3.96388	Sterimol/B3: 5.05467
Sterimol/B4: 6.85509	Sterimol/L: 21.3257

Surface and Volume Properties
Accessible surface: 698.549	Positive charged surface: 422.227	Negative charged surface: 276.322	Volume: 377.25
Hydrophobic surface: 592.757	Hydrophilic surface: 105.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00402560
ASINEX-ZINC04908588