MMsINC Database Search


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

MMsINC code: MMs00375319

Type: Neutral
Formula: C₁₈H₂₂ClN₄+

SMILES:

Clc1cc(ccc1)Cn1c2nc(C)c(N)cc2[nH+]c1CCCC

InChI:

InChI=1/C18H21ClN4/c1-3-4-8-17-22-16-10-15(20)12(2)21-18(16)23(17)11-13-6-5-7-14(19)9-13/h5-7,9-10H,3-4,8,11,20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2861 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -5.41408	SlogP: 4.05169	Reactive groups: 0

Topological Properties
Globularity: 0.109651	Sterimol/B1: 2.52202	Sterimol/B2: 2.86139	Sterimol/B3: 4.59129
Sterimol/B4: 9.64545	Sterimol/L: 14.9647

Surface and Volume Properties
Accessible surface: 601.837	Positive charged surface: 385.469	Negative charged surface: 216.368	Volume: 329.25
Hydrophobic surface: 474.55	Hydrophilic surface: 127.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00375320
ASINEX-ZINC04832094