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MMsINC code: MMs03589682

Type: Ionized
Formula: C₁₉H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H18ClN3/c20-18-7-5-15(6-8-18)19-17(11-21-22-19)13-23-10-9-14-3-1-2-4-16(14)12-23/h1-8,11H,9-10,12-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0022 kcal/mol

Physical Properties
Molecular Weight: 324.835 g/mol	logS: -4.74922	SlogP: 3.40407	Reactive groups: 0

Topological Properties
Globularity: 0.335151	Sterimol/B1: 3.44118	Sterimol/B2: 5.35067	Sterimol/B3: 6.16628
Sterimol/B4: 6.47299	Sterimol/L: 12.5457

Surface and Volume Properties
Accessible surface: 557.125	Positive charged surface: 333.854	Negative charged surface: 223.271	Volume: 318.5
Hydrophobic surface: 486.133	Hydrophilic surface: 70.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03589681
PUBCHEM-ZINC06188387