MMsINC Database Search


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

MMsINC code: MMs00376068

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H19N3O/c1-13-4-5-16(10-14(13)2)20-11-18(19(12-22)21(23)24-20)15-6-8-17(25-3)9-7-15/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5677 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.32959	SlogP: 4.49492	Reactive groups: 0

Topological Properties
Globularity: 0.0234684	Sterimol/B1: 2.39475	Sterimol/B2: 3.00162	Sterimol/B3: 3.19649
Sterimol/B4: 8.64749	Sterimol/L: 17.442

Surface and Volume Properties
Accessible surface: 604.591	Positive charged surface: 370.352	Negative charged surface: 225.34	Volume: 334.625
Hydrophobic surface: 456.18	Hydrophilic surface: 148.411

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.