MMsINC Database Search


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

MMsINC code: MMs00800769

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1C)C(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3O2/c1-14(2)24(21(25)18-11-6-5-9-16(18)4)13-19-22-20(23-26-19)17-10-7-8-15(3)12-17/h5-12,14H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.946 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.59403	SlogP: 4.67064	Reactive groups: 0

Topological Properties
Globularity: 0.133696	Sterimol/B1: 3.07792	Sterimol/B2: 3.9975	Sterimol/B3: 4.45745
Sterimol/B4: 8.1688	Sterimol/L: 15.3922

Surface and Volume Properties
Accessible surface: 590.793	Positive charged surface: 358.745	Negative charged surface: 232.047	Volume: 352.5
Hydrophobic surface: 497.641	Hydrophilic surface: 93.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.