MMsINC Database Search


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

MMsINC code: MMs00796779

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1c2c(ccc1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-9-11-16(12-10-14)20-23-19(26-24-20)13-22-21(25)18-8-4-6-15-5-2-3-7-17(15)18/h2-12H,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.825 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -7.44956	SlogP: 4.39462	Reactive groups: 0

Topological Properties
Globularity: 0.0345359	Sterimol/B1: 3.08281	Sterimol/B2: 3.8119	Sterimol/B3: 4.57028
Sterimol/B4: 5.48008	Sterimol/L: 20.6045

Surface and Volume Properties
Accessible surface: 620.595	Positive charged surface: 331.28	Negative charged surface: 278.227	Volume: 329.625
Hydrophobic surface: 529.168	Hydrophilic surface: 91.427

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.