MMsINC Database Search


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MMsINC code: MMs02909682

Type: Neutral
Formula: C₂₀H₁₆ClN₂+

SMILES:

Clc1ccc(cc1)-c1n(c2[n+](c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H16ClN2/c21-18-11-9-17(10-12-18)19-15-22-13-5-4-8-20(22)23(19)14-16-6-2-1-3-7-16/h1-13,15H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.014 kcal/mol

Physical Properties
Molecular Weight: 319.815 g/mol	logS: -6.37428	SlogP: 4.8619	Reactive groups: 0

Topological Properties
Globularity: 0.112337	Sterimol/B1: 2.31756	Sterimol/B2: 2.36804	Sterimol/B3: 4.90198
Sterimol/B4: 9.51196	Sterimol/L: 14.9338

Surface and Volume Properties
Accessible surface: 538.852	Positive charged surface: 294.154	Negative charged surface: 244.698	Volume: 309.75
Hydrophobic surface: 485.116	Hydrophilic surface: 53.736

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: no related molecules available.