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MMsINC code: MMs01252216

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)\C=N\N1CC[NH+](CC1)Cc1ccc(cc1C)C

InChI:

InChI=1/C20H23Cl2N3/c1-15-3-5-18(16(2)11-15)14-24-7-9-25(10-8-24)23-13-17-4-6-19(21)20(22)12-17/h3-6,11-13H,7-10,14H2,1-2H3/p+1/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2468 kcal/mol

Physical Properties
Molecular Weight: 377.339 g/mol	logS: -5.46529	SlogP: 3.61124	Reactive groups: 0

Topological Properties
Globularity: 0.0737424	Sterimol/B1: 2.57329	Sterimol/B2: 2.95263	Sterimol/B3: 4.81558
Sterimol/B4: 6.81437	Sterimol/L: 19.3419

Surface and Volume Properties
Accessible surface: 663.68	Positive charged surface: 392.191	Negative charged surface: 271.49	Volume: 369.75
Hydrophobic surface: 634.211	Hydrophilic surface: 29.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01252217
ENAMINE-ZINC02597233