MMsINC Database Search


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MMsINC code: MMs00635964

Type: Neutral
Formula: C₁₇H₁₉ClN₃+

SMILES:

Clc1ccccc1CNc1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C17H18ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h3-10H,2,11-12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.73317 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -5.10357	SlogP: 4.6637	Reactive groups: 0

Topological Properties
Globularity: 0.085307	Sterimol/B1: 2.07908	Sterimol/B2: 3.24346	Sterimol/B3: 5.01472
Sterimol/B4: 9.21789	Sterimol/L: 15.7675

Surface and Volume Properties
Accessible surface: 556.691	Positive charged surface: 332.549	Negative charged surface: 224.142	Volume: 300.5
Hydrophobic surface: 484.34	Hydrophilic surface: 72.351

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

MMs00635965
CHEMBRIDGE-ZINC00619995