MMsINC Database Search


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

MMsINC code: MMs00809583

Type: Tautomer
Formula: C₂₁H₂₂N₄

SMILES:

n1cc(ccc1)\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N4/c1-2-9-21-19(6-1)7-3-8-20(21)17-24-11-13-25(14-12-24)23-16-18-5-4-10-22-15-18/h1-10,15-16H,11-14,17H2/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.718 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -3.693	SlogP: 3.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0534994	Sterimol/B1: 2.15348	Sterimol/B2: 3.10218	Sterimol/B3: 5.09522
Sterimol/B4: 6.87298	Sterimol/L: 18.8159

Surface and Volume Properties
Accessible surface: 612.316	Positive charged surface: 428.949	Negative charged surface: 173.963	Volume: 339.75
Hydrophobic surface: 568.308	Hydrophilic surface: 44.008

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

Parent related molecule:

MMs00809582
CHEMBRIDGE-ZINC04898537