MMsINC Database Search


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MMsINC code: MMs00091176

Type: Tautomer
Formula: C₁₇H₂₂ClN₃+2

SMILES:

Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C17H20ClN3/c18-17-4-2-1-3-16(17)14-21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h1-8H,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.449 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -2.49833	SlogP: 0.7514	Reactive groups: 0

Topological Properties
Globularity: 0.111878	Sterimol/B1: 2.87648	Sterimol/B2: 3.06569	Sterimol/B3: 5.21886
Sterimol/B4: 6.38202	Sterimol/L: 15.2129

Surface and Volume Properties
Accessible surface: 553.652	Positive charged surface: 392.008	Negative charged surface: 161.645	Volume: 307.25
Hydrophobic surface: 499.066	Hydrophilic surface: 54.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00091175
ASINEX-ZINC00200658