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MMsINC code: MMs02824919

Type: Ionized
Formula: C₁₉H₂₉ClN₃+

SMILES:

Clc1cc2ncc(C)c(NC(CCC[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3242 kcal/mol

Physical Properties
Molecular Weight: 334.915 g/mol	logS: -3.92331	SlogP: 3.70192	Reactive groups: 0

Topological Properties
Globularity: 0.119909	Sterimol/B1: 2.25796	Sterimol/B2: 2.57864	Sterimol/B3: 5.68304
Sterimol/B4: 7.06192	Sterimol/L: 18.2409

Surface and Volume Properties
Accessible surface: 628.75	Positive charged surface: 416.84	Negative charged surface: 207.829	Volume: 357.5
Hydrophobic surface: 523.705	Hydrophilic surface: 105.045

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

search links for this molecule:

Parent related molecule:

MMs02824918
PUBCHEM-ZINC01848642