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MMsINC code: MMs00268517

Type: Ionized
Formula: C₁₈H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C18H24ClN3O2/c1-4-22(5-2)12-8-11-20-18(23)16-13(3)24-21-17(16)14-9-6-7-10-15(14)19/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.71 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -4.34991	SlogP: 2.34802	Reactive groups: 0

Topological Properties
Globularity: 0.113468	Sterimol/B1: 2.41857	Sterimol/B2: 5.95952	Sterimol/B3: 6.21219
Sterimol/B4: 6.57509	Sterimol/L: 14.2894

Surface and Volume Properties
Accessible surface: 630.486	Positive charged surface: 388.752	Negative charged surface: 241.734	Volume: 349
Hydrophobic surface: 515.613	Hydrophilic surface: 114.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00268516
ASINEX-ZINC02310466