MMsINC Database Search


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

MMsINC code: MMs00812347

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c(nc(N\N=C(\C)/c2ccc(cc2)CC)cc1C)-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-4-17-10-12-18(13-11-17)16(3)24-25-20-14-15(2)22-21(23-20)19-8-6-5-7-9-19/h5-14H,4H2,1-3H3,(H,22,23,25)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9696 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -6.51538	SlogP: 4.85049	Reactive groups: 0

Topological Properties
Globularity: 0.0146001	Sterimol/B1: 2.0191	Sterimol/B2: 3.432	Sterimol/B3: 5.3146
Sterimol/B4: 7.13693	Sterimol/L: 17.048

Surface and Volume Properties
Accessible surface: 637.916	Positive charged surface: 379.38	Negative charged surface: 253.357	Volume: 348.5
Hydrophobic surface: 563.716	Hydrophilic surface: 74.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.