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MMsINC code: MMs01227988

Type: Neutral
Formula: C₁₃H₂₁ClN₄+2

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)NCC[NH+](CC)CC

InChI:

InChI=1/C13H19ClN4/c1-3-18(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)17-13/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4487 kcal/mol

Physical Properties
Molecular Weight: 268.792 g/mol	logS: -3.4406	SlogP: 0.972	Reactive groups: 0

Topological Properties
Globularity: 0.0546887	Sterimol/B1: 2.03002	Sterimol/B2: 2.79562	Sterimol/B3: 5.01191
Sterimol/B4: 5.34371	Sterimol/L: 17.8236

Surface and Volume Properties
Accessible surface: 523.541	Positive charged surface: 357.505	Negative charged surface: 166.036	Volume: 271
Hydrophobic surface: 371.2	Hydrophilic surface: 152.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs01227989
ENAMINE-ZINC00275073