MMsINC Database Search


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MMsINC code: MMs00609857

Type: Neutral
Formula: C₂₀H₁₇ClN₃+

SMILES:

Clc1ccccc1CNc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H16ClN3/c21-17-6-2-1-5-15(17)13-22-16-11-9-14(10-12-16)20-23-18-7-3-4-8-19(18)24-20/h1-12,22H,13H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2554 kcal/mol

Physical Properties
Molecular Weight: 334.83 g/mol	logS: -6.7645	SlogP: 5.1809	Reactive groups: 0

Topological Properties
Globularity: 0.0280036	Sterimol/B1: 2.40557	Sterimol/B2: 3.51543	Sterimol/B3: 4.5056
Sterimol/B4: 5.85252	Sterimol/L: 20.0851

Surface and Volume Properties
Accessible surface: 607.773	Positive charged surface: 335.687	Negative charged surface: 272.086	Volume: 326.375
Hydrophobic surface: 531.43	Hydrophilic surface: 76.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00609858
CHEMBRIDGE-ZINC00360609