MMsINC Database Search


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

MMsINC code: MMs03045546

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1n(c2NCCCCc2c1-c1ccncc1)-c1ccc(cc1)CC

InChI:

InChI=1/C20H22N4/c1-2-15-6-8-17(9-7-15)24-20-18(5-3-4-12-22-20)19(23-24)16-10-13-21-14-11-16/h6-11,13-14,22H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.317 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -4.3601	SlogP: 4.24484	Reactive groups: 0

Topological Properties
Globularity: 0.0552053	Sterimol/B1: 2.3717	Sterimol/B2: 4.19393	Sterimol/B3: 5.20629
Sterimol/B4: 7.05071	Sterimol/L: 16.5775

Surface and Volume Properties
Accessible surface: 583.18	Positive charged surface: 415.197	Negative charged surface: 167.983	Volume: 326.75
Hydrophobic surface: 504.825	Hydrophilic surface: 78.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.