MMsINC Database Search


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MMsINC code: MMs00739079

Type: Neutral
Formula: C₁₅H₂₀ClN₂+

SMILES:

Clc1cc2[nH+]c(N(CCCC)C)cc(c2cc1)C

InChI:

InChI=1/C15H19ClN2/c1-4-5-8-18(3)15-9-11(2)13-7-6-12(16)10-14(13)17-15/h6-7,9-10H,4-5,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8362 kcal/mol

Physical Properties
Molecular Weight: 263.792 g/mol	logS: -4.44011	SlogP: 3.85202	Reactive groups: 0

Topological Properties
Globularity: 0.0518578	Sterimol/B1: 2.18589	Sterimol/B2: 4.06365	Sterimol/B3: 5.34831
Sterimol/B4: 6.48483	Sterimol/L: 13.6462

Surface and Volume Properties
Accessible surface: 517.623	Positive charged surface: 332.371	Negative charged surface: 179.845	Volume: 270.875
Hydrophobic surface: 475.157	Hydrophilic surface: 42.466

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

MMs00739080
CHEMBRIDGE-ZINC02901287