MMsINC Database Search


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

MMsINC code: MMs02652766

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c(nc(Nc2cc(ccc2C)C)cc1Nc1cc(ccc1C)C)C

InChI:

InChI=1/C21H24N4/c1-13-6-8-15(3)18(10-13)24-20-12-21(23-17(5)22-20)25-19-11-14(2)7-9-16(19)4/h6-12H,1-5H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4136 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.41197	SlogP: 5.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0572507	Sterimol/B1: 2.28327	Sterimol/B2: 2.49288	Sterimol/B3: 5.35459
Sterimol/B4: 7.39182	Sterimol/L: 16.7422

Surface and Volume Properties
Accessible surface: 622.965	Positive charged surface: 390.996	Negative charged surface: 231.969	Volume: 346
Hydrophobic surface: 573.307	Hydrophilic surface: 49.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.