MMsINC Database Search


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

MMsINC code: MMs00114412

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccccc1Nc1cc(nc2c1cccc2OC)C

InChI:

InChI=1/C19H20N2O2/c1-4-23-17-10-6-5-9-15(17)21-16-12-13(2)20-19-14(16)8-7-11-18(19)22-3/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.31 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.3351	SlogP: 4.69412	Reactive groups: 0

Topological Properties
Globularity: 0.0622062	Sterimol/B1: 2.37302	Sterimol/B2: 2.81715	Sterimol/B3: 4.53937
Sterimol/B4: 8.36658	Sterimol/L: 16.3012

Surface and Volume Properties
Accessible surface: 589.012	Positive charged surface: 403.781	Negative charged surface: 179.536	Volume: 310.5
Hydrophobic surface: 528.634	Hydrophilic surface: 60.378

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.