MMsINC Database Search


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

MMsINC code: MMs02610205

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c(cc(nc1C)N(CC)CC)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H24N4/c1-5-25(6-2)21-12-20(23-16(4)24-21)19-11-18(13-22-14-19)17-9-7-15(3)8-10-17/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8377 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.21046	SlogP: 4.66864	Reactive groups: 0

Topological Properties
Globularity: 0.020559	Sterimol/B1: 2.11089	Sterimol/B2: 2.545	Sterimol/B3: 4.35096
Sterimol/B4: 7.97883	Sterimol/L: 18.6771

Surface and Volume Properties
Accessible surface: 627.517	Positive charged surface: 417.821	Negative charged surface: 195.805	Volume: 351.25
Hydrophobic surface: 522.216	Hydrophilic surface: 105.301

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:

Ions/Tautomers related molecules: no related molecules available.