MMsINC Database Search


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

MMsINC code: MMs01389692

Type: Neutral
Formula: C₁₈H₁₉ClN₃+

SMILES:

Clc1ccccc1Cn1nc(-c2ccccc2)c(c1)C[NH2+]C

InChI:

InChI=1/C18H18ClN3/c1-20-11-16-13-22(12-15-9-5-6-10-17(15)19)21-18(16)14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9343 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -4.32841	SlogP: 3.4778	Reactive groups: 0

Topological Properties
Globularity: 0.174398	Sterimol/B1: 2.10201	Sterimol/B2: 3.33971	Sterimol/B3: 4.75651
Sterimol/B4: 9.0702	Sterimol/L: 13.7791

Surface and Volume Properties
Accessible surface: 577.63	Positive charged surface: 361.542	Negative charged surface: 216.089	Volume: 312.875
Hydrophobic surface: 494.91	Hydrophilic surface: 82.72

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01389693
ENAMINE-ZINC03351157