MMsINC Database Search


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

MMsINC code: MMs01967538

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H18N2O/c1-12-13(2)20-17-8-7-15(11-16(12)17)19(22)21-10-9-14-5-3-4-6-18(14)21/h3-8,11,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.703 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.19651	SlogP: 3.98761	Reactive groups: 0

Topological Properties
Globularity: 0.00983099	Sterimol/B1: 2.36899	Sterimol/B2: 2.50559	Sterimol/B3: 2.5206
Sterimol/B4: 6.68546	Sterimol/L: 17.0497

Surface and Volume Properties
Accessible surface: 532.796	Positive charged surface: 325.221	Negative charged surface: 201.886	Volume: 290.75
Hydrophobic surface: 475.637	Hydrophilic surface: 57.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.