MMsINC Database Search


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MMsINC code: MMs01976056

Type: Neutral
Formula: C₁₉H₂₀ClN₄+

SMILES:

Clc1cc(ccc1)-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C19H19ClN4/c1-23-9-11-24(12-10-23)19-16-7-2-3-8-17(16)21-18(22-19)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1811 kcal/mol

Physical Properties
Molecular Weight: 339.85 g/mol	logS: -5.81538	SlogP: 2.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0453598	Sterimol/B1: 2.96978	Sterimol/B2: 3.73551	Sterimol/B3: 3.88307
Sterimol/B4: 8.80484	Sterimol/L: 16.8769

Surface and Volume Properties
Accessible surface: 592.646	Positive charged surface: 374.497	Negative charged surface: 208.006	Volume: 330
Hydrophobic surface: 507.615	Hydrophilic surface: 85.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01976057
IFLAB-ZINC00149826