MMsINC Database Search


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

MMsINC code: MMs00875121

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1C)C)-c1ccccc1C

InChI:

InChI=1/C20H21N3O2/c1-13-8-9-15(3)17(12-13)21-18(24)10-11-19-22-20(23-25-19)16-7-5-4-6-14(16)2/h4-9,12H,10-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.173 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.20542	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0460995	Sterimol/B1: 2.17567	Sterimol/B2: 3.21739	Sterimol/B3: 4.54591
Sterimol/B4: 7.5433	Sterimol/L: 19.3147

Surface and Volume Properties
Accessible surface: 630.163	Positive charged surface: 388.367	Negative charged surface: 241.795	Volume: 333.625
Hydrophobic surface: 561.27	Hydrophilic surface: 68.893

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.