MMsINC Database Search


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

MMsINC code: MMs02828696

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1c2c(cc(N(C)C)cc2)c(Nc2ccc(N(C)C)cc2)cc1C

InChI:

InChI=1/C20H24N4/c1-14-12-20(22-15-6-8-16(9-7-15)23(2)3)18-13-17(24(4)5)10-11-19(18)21-14/h6-13H,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.174 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.76195	SlogP: 4.41882	Reactive groups: 0

Topological Properties
Globularity: 0.0289315	Sterimol/B1: 2.28596	Sterimol/B2: 2.66561	Sterimol/B3: 3.93536
Sterimol/B4: 9.3742	Sterimol/L: 17.2928

Surface and Volume Properties
Accessible surface: 605.543	Positive charged surface: 464.009	Negative charged surface: 136.332	Volume: 334.625
Hydrophobic surface: 579.788	Hydrophilic surface: 25.755

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