MMsINC Database Search


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

MMsINC code: MMs02036849

Type: Neutral
Formula: C₁₈H₁₉ClN₇+

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCCCn2cc[nH+]c2)c(cc1)C

InChI:

InChI=1/C18H18ClN7/c1-13-3-4-14(19)9-16(13)26-18-15(10-24-26)17(22-11-23-18)21-5-2-7-25-8-6-20-12-25/h3-4,6,8-12H,2,5,7H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.671 kcal/mol

Physical Properties
Molecular Weight: 368.852 g/mol	logS: -4.52526	SlogP: 3.16152	Reactive groups: 0

Topological Properties
Globularity: 0.0196097	Sterimol/B1: 2.09638	Sterimol/B2: 3.03553	Sterimol/B3: 3.98582
Sterimol/B4: 7.79527	Sterimol/L: 20.3594

Surface and Volume Properties
Accessible surface: 649.761	Positive charged surface: 475.623	Negative charged surface: 168.289	Volume: 344.25
Hydrophobic surface: 466.347	Hydrophilic surface: 183.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02036850
IFLAB-ZINC04292236