MMsINC Database Search


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MMsINC code: MMs01766160

Type: Neutral
Formula: C₂₀H₂₇ClN₄+2

SMILES:

Clc1ccccc1CNc1[nH+]c2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-12-8-7-11-18(19)23-20(25)22-15-16-9-5-6-10-17(16)21/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0787 kcal/mol

Physical Properties
Molecular Weight: 358.917 g/mol	logS: -5.10251	SlogP: 3.1784	Reactive groups: 0

Topological Properties
Globularity: 0.158436	Sterimol/B1: 2.34639	Sterimol/B2: 2.42886	Sterimol/B3: 6.5986
Sterimol/B4: 11.1478	Sterimol/L: 13.7614

Surface and Volume Properties
Accessible surface: 653.689	Positive charged surface: 419.255	Negative charged surface: 234.434	Volume: 366.625
Hydrophobic surface: 549.475	Hydrophilic surface: 104.214

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

MMs01766162
IBS-ZINC01294395