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MMsINC code: MMs01497453

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₂+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ccccc2O)c(cc1)C

InChI:

InChI=1/C19H22ClN3O2/c1-14-6-7-15(20)12-16(14)21-19(25)13-22-8-10-23(11-9-22)17-4-2-3-5-18(17)24/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.108 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -3.86387	SlogP: 1.69762	Reactive groups: 0

Topological Properties
Globularity: 0.0696779	Sterimol/B1: 2.12041	Sterimol/B2: 3.35218	Sterimol/B3: 5.07628
Sterimol/B4: 7.20037	Sterimol/L: 19.0398

Surface and Volume Properties
Accessible surface: 633.133	Positive charged surface: 399.417	Negative charged surface: 233.716	Volume: 347.375
Hydrophobic surface: 542.705	Hydrophilic surface: 90.428

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:

MMs01497452
ENAMINE-ZINC03538585