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MMsINC code: MMs01248799

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₃+

SMILES:

Clc1c(cccc1Cl)\C=N\N1CC[NH+](CC1)Cc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1597 kcal/mol

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

Topological Properties
Globularity: 0.0750526	Sterimol/B1: 2.62808	Sterimol/B2: 2.75628	Sterimol/B3: 5.56656
Sterimol/B4: 7.07887	Sterimol/L: 18.102

Surface and Volume Properties
Accessible surface: 642.287	Positive charged surface: 395.156	Negative charged surface: 247.131	Volume: 368.5
Hydrophobic surface: 614.633	Hydrophilic surface: 27.654

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

MMs01248800
ENAMINE-ZINC02236061