MMsINC Database Search


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

MMsINC code: MMs00600679

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N\N=C/c1ccc(N(CC)CC)cc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C20H22N4O/c1-3-24(4-2)17-10-8-15(9-11-17)14-22-23-20(25)18-7-5-6-16-12-13-21-19(16)18/h5-14,21H,3-4H2,1-2H3,(H,23,25)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.295 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.40988	SlogP: 3.778	Reactive groups: 0

Topological Properties
Globularity: 0.0341287	Sterimol/B1: 2.33034	Sterimol/B2: 3.82953	Sterimol/B3: 5.40716
Sterimol/B4: 5.89912	Sterimol/L: 18.0085

Surface and Volume Properties
Accessible surface: 602.605	Positive charged surface: 368.28	Negative charged surface: 228.192	Volume: 338.25
Hydrophobic surface: 423.623	Hydrophilic surface: 178.982

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.