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MMsINC code: MMs00943668

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₂+

SMILES:

Clc1ccc(NC(=O)N(C(C)c2occc2)CC[NH+](C)C)cc1

InChI:

InChI=1/C17H22ClN3O2/c1-13(16-5-4-12-23-16)21(11-10-20(2)3)17(22)19-15-8-6-14(18)7-9-15/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5918 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -3.77667	SlogP: 2.7681	Reactive groups: 0

Topological Properties
Globularity: 0.209934	Sterimol/B1: 2.06561	Sterimol/B2: 5.24627	Sterimol/B3: 6.22275
Sterimol/B4: 8.21432	Sterimol/L: 14.9359

Surface and Volume Properties
Accessible surface: 606.522	Positive charged surface: 374.944	Negative charged surface: 231.577	Volume: 333.625
Hydrophobic surface: 513.292	Hydrophilic surface: 93.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00943667
CHEMDIV-ZINC04712650