MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02446023

Type: Neutral
Formula: C₁₈H₂₅ClN₃+

SMILES:

Clc1cc2nccc(NC(\C=C/C[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C18H24ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,21)/p+1/b7-6-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6775 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -3.86512	SlogP: 3.1695	Reactive groups: 0

Topological Properties
Globularity: 0.192255	Sterimol/B1: 2.46541	Sterimol/B2: 3.54678	Sterimol/B3: 5.64964
Sterimol/B4: 8.88738	Sterimol/L: 15.3243

Surface and Volume Properties
Accessible surface: 601.691	Positive charged surface: 387.861	Negative charged surface: 209.374	Volume: 334.125
Hydrophobic surface: 485.996	Hydrophilic surface: 115.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02446024
NCID-ZINC05179621