MMsINC Database Search


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

MMsINC code: MMs01691316

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1ccccc1CC)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-3-14-8-4-6-10-17(14)21-19(22)16-12-13(2)20-18-11-7-5-9-15(16)18/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0028 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.93249	SlogP: 4.35789	Reactive groups: 0

Topological Properties
Globularity: 0.0259487	Sterimol/B1: 2.31985	Sterimol/B2: 3.17827	Sterimol/B3: 3.41701
Sterimol/B4: 7.62658	Sterimol/L: 14.617

Surface and Volume Properties
Accessible surface: 540.636	Positive charged surface: 320.24	Negative charged surface: 215.532	Volume: 292.5
Hydrophobic surface: 483.115	Hydrophilic surface: 57.521

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.