MMsINC Database Search


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

MMsINC code: MMs01462321

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1)CC)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-3-14-7-6-8-15(12-14)21-19(22)17-11-13(2)20-18-10-5-4-9-16(17)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)=87.826 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.24594	SlogP: 4.35789	Reactive groups: 0

Topological Properties
Globularity: 0.0286573	Sterimol/B1: 3.13448	Sterimol/B2: 3.34564	Sterimol/B3: 4.36969
Sterimol/B4: 6.45299	Sterimol/L: 16.337

Surface and Volume Properties
Accessible surface: 558.573	Positive charged surface: 337.437	Negative charged surface: 215.5	Volume: 293.75
Hydrophobic surface: 489.393	Hydrophilic surface: 69.18

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.