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MMsINC code: MMs03193274

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H24ClN3O2/c1-16-5-4-7-17-19(23(28)25-9-10-27-11-13-29-14-12-27)15-21(26-22(16)17)18-6-2-3-8-20(18)24/h2-8,15H,9-14H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.57447	SlogP: 2.50852	Reactive groups: 0

Topological Properties
Globularity: 0.0453197	Sterimol/B1: 3.41727	Sterimol/B2: 4.02809	Sterimol/B3: 4.23748
Sterimol/B4: 9.3921	Sterimol/L: 17.0641

Surface and Volume Properties
Accessible surface: 698.478	Positive charged surface: 451.381	Negative charged surface: 240.365	Volume: 400.625
Hydrophobic surface: 611.71	Hydrophilic surface: 86.768

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:

MMs03193273
PUBCHEM-ZINC05048788