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MMsINC code: MMs01287286

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5226 kcal/mol

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

Topological Properties
Globularity: 0.050157	Sterimol/B1: 2.53719	Sterimol/B2: 3.98076	Sterimol/B3: 4.57655
Sterimol/B4: 11.4666	Sterimol/L: 17.0865

Surface and Volume Properties
Accessible surface: 706.996	Positive charged surface: 461.303	Negative charged surface: 239.397	Volume: 397.125
Hydrophobic surface: 614.929	Hydrophilic surface: 92.067

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:

MMs01287285
ENAMINE-ZINC02752942