MMsINC Database Search


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

MMsINC code: MMs00129029

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-4-17-14(3)19(16-7-5-6-8-18(16)22-17)20(23)21-15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6212 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.09296	SlogP: 4.66631	Reactive groups: 0

Topological Properties
Globularity: 0.0616641	Sterimol/B1: 2.40618	Sterimol/B2: 2.41846	Sterimol/B3: 4.63278
Sterimol/B4: 8.95883	Sterimol/L: 15.2459

Surface and Volume Properties
Accessible surface: 573.615	Positive charged surface: 336.884	Negative charged surface: 232.068	Volume: 312.625
Hydrophobic surface: 502.249	Hydrophilic surface: 71.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.