MMsINC Database Search


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

MMsINC code: MMs03691554

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1cc(N(C)C)ccc1\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H18N2O/c1-21(2)16-10-9-15(19(22)13-16)8-7-14-11-12-20-18-6-4-3-5-17(14)18/h3-13,22H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.161 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.09961	SlogP: 4.1768	Reactive groups: 0

Topological Properties
Globularity: 0.00513897	Sterimol/B1: 2.52122	Sterimol/B2: 2.58089	Sterimol/B3: 2.97813
Sterimol/B4: 7.03586	Sterimol/L: 17.2139

Surface and Volume Properties
Accessible surface: 549.896	Positive charged surface: 364.182	Negative charged surface: 180.395	Volume: 298.875
Hydrophobic surface: 483.6	Hydrophilic surface: 66.296

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.