MMsINC Database Search


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

MMsINC code: MMs02238515

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)\C=C\Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H18N2O2/c1-19(2)14-9-7-13(8-10-14)18-12-11-17(21)15-5-3-4-6-16(15)20/h3-12,18,20H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.404 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.11862	SlogP: 3.2667	Reactive groups: 1

Topological Properties
Globularity: 0.0040838	Sterimol/B1: 2.28596	Sterimol/B2: 2.50401	Sterimol/B3: 3.48732
Sterimol/B4: 5.07977	Sterimol/L: 18.6926

Surface and Volume Properties
Accessible surface: 548.383	Positive charged surface: 349.609	Negative charged surface: 198.773	Volume: 284.375
Hydrophobic surface: 458.755	Hydrophilic surface: 89.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02238516
NCID-ZINC01581070