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MMsINC code: MMs00887420

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C23H24ClN3O2/c24-18-8-6-17(7-9-18)22-16-20(19-4-1-2-5-21(19)26-22)23(28)25-10-3-11-27-12-14-29-15-13-27/h1-2,4-9,16H,3,10-15H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9393 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.61577	SlogP: 2.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0713221	Sterimol/B1: 2.549	Sterimol/B2: 4.3123	Sterimol/B3: 4.55563
Sterimol/B4: 12.7158	Sterimol/L: 17.2193

Surface and Volume Properties
Accessible surface: 711.874	Positive charged surface: 453.6	Negative charged surface: 249.958	Volume: 398
Hydrophobic surface: 618.878	Hydrophilic surface: 92.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00887419
CHEMDIV-ZINC02744313