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MMsINC code: MMs01605354

Type: Neutral
Formula: C₂₀H₁₆ClN₂+

SMILES:

Clc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15ClN2/c21-17-11-12-19-18(13-17)22-20(16-9-5-2-6-10-16)23(19)14-15-7-3-1-4-8-15/h1-13H,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9448 kcal/mol

Physical Properties
Molecular Weight: 319.815 g/mol	logS: -6.86205	SlogP: 5.0905	Reactive groups: 0

Topological Properties
Globularity: 0.176857	Sterimol/B1: 2.18592	Sterimol/B2: 2.81337	Sterimol/B3: 4.55898
Sterimol/B4: 8.14737	Sterimol/L: 14.68

Surface and Volume Properties
Accessible surface: 542.259	Positive charged surface: 301.324	Negative charged surface: 240.935	Volume: 312.875
Hydrophobic surface: 498.874	Hydrophilic surface: 43.385

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01605355
ENAMINE-ZINC05266422