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MMsINC code: MMs01779080

Type: Neutral
Formula: C₂₀H₃₀ClN₃+2

SMILES:

Clc1ccc(cc1)CN(CC[N+](CCCC)(C)C)c1[nH+]cccc1

InChI:

InChI=1/C20H29ClN3/c1-4-5-15-24(2,3)16-14-23(20-8-6-7-13-22-20)17-18-9-11-19(21)12-10-18/h6-13H,4-5,14-17H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1299 kcal/mol

Physical Properties
Molecular Weight: 347.934 g/mol	logS: -3.65492	SlogP: 4.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0937911	Sterimol/B1: 3.1055	Sterimol/B2: 4.59759	Sterimol/B3: 5.11858
Sterimol/B4: 6.14484	Sterimol/L: 18.8574

Surface and Volume Properties
Accessible surface: 662.841	Positive charged surface: 464.911	Negative charged surface: 197.93	Volume: 374.375
Hydrophobic surface: 564.501	Hydrophilic surface: 98.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01779081
IBS-ZINC01863662