MMsINC Database Search


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MMsINC code: MMs02218949

Type: Neutral
Formula: C₁₆H₂₃ClN₃+

SMILES:

Clc1cc2nccc(NCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4206 kcal/mol

Physical Properties
Molecular Weight: 292.834 g/mol	logS: -3.23386	SlogP: 2.6149	Reactive groups: 0

Topological Properties
Globularity: 0.0520521	Sterimol/B1: 2.08976	Sterimol/B2: 3.87981	Sterimol/B3: 5.57912
Sterimol/B4: 6.05859	Sterimol/L: 17.9599

Surface and Volume Properties
Accessible surface: 572.723	Positive charged surface: 379.69	Negative charged surface: 187.37	Volume: 303
Hydrophobic surface: 478.025	Hydrophilic surface: 94.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02218950
NCID-ZINC01542123