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MMsINC code: MMs02352683

Type: Neutral
Formula: C₁₅H₂₁ClN₃+

SMILES:

Clc1cc2nccc(NCCCC[NH+](C)C)c2cc1

InChI:

InChI=1/C15H20ClN3/c1-19(2)10-4-3-8-17-14-7-9-18-15-11-12(16)5-6-13(14)15/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4495 kcal/mol

Physical Properties
Molecular Weight: 278.807 g/mol	logS: -2.78121	SlogP: 2.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0216925	Sterimol/B1: 2.37495	Sterimol/B2: 3.66228	Sterimol/B3: 3.8468
Sterimol/B4: 6.26198	Sterimol/L: 18.2887

Surface and Volume Properties
Accessible surface: 551.968	Positive charged surface: 390.752	Negative charged surface: 155.68	Volume: 284.25
Hydrophobic surface: 462.989	Hydrophilic surface: 88.979

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

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Ions/Tautomers related molecules

MMs02352684
NCID-ZINC01729567