MMsINC Database Search


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

MMsINC code: MMs00257951

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

o1c2ncnc(NCCO)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.594 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -7.22431	SlogP: 3.961	Reactive groups: 0

Topological Properties
Globularity: 0.0818832	Sterimol/B1: 2.55388	Sterimol/B2: 3.39934	Sterimol/B3: 3.66077
Sterimol/B4: 9.88092	Sterimol/L: 15.1921

Surface and Volume Properties
Accessible surface: 565.876	Positive charged surface: 391.637	Negative charged surface: 169.522	Volume: 321.375
Hydrophobic surface: 425.901	Hydrophilic surface: 139.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.