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MMsINC code: MMs01053026

Type: Ionized
Formula: C₂₀H₂₇ClN₃O₂+

SMILES:

Clc1cc(NC(=O)N(Cc2occc2)C2CC[NH+](CC2)CC)ccc1C

InChI:

InChI=1/C20H26ClN3O2/c1-3-23-10-8-17(9-11-23)24(14-18-5-4-12-26-18)20(25)22-16-7-6-15(2)19(21)13-16/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9665 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -4.48952	SlogP: 3.60912	Reactive groups: 0

Topological Properties
Globularity: 0.0669711	Sterimol/B1: 3.21274	Sterimol/B2: 3.41925	Sterimol/B3: 4.1725
Sterimol/B4: 10.1708	Sterimol/L: 17.3361

Surface and Volume Properties
Accessible surface: 649.864	Positive charged surface: 407.371	Negative charged surface: 242.493	Volume: 375.375
Hydrophobic surface: 576.193	Hydrophilic surface: 73.671

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

search links for this molecule:

Parent related molecule:

MMs01053025
CHEMDIV-ZINC06877590