MMsINC Database Search


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

MMsINC code: MMs00868927

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc(OC)c2c(n1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-3-12-22-14-10-8-13(9-11-14)17-19-16-7-5-4-6-15(16)18(20-17)21-2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4566 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.76108	SlogP: 4.0942	Reactive groups: 0

Topological Properties
Globularity: 0.00768635	Sterimol/B1: 2.37497	Sterimol/B2: 2.37633	Sterimol/B3: 4.39254
Sterimol/B4: 6.63581	Sterimol/L: 18.3272

Surface and Volume Properties
Accessible surface: 571.1	Positive charged surface: 378.585	Negative charged surface: 181.137	Volume: 294.375
Hydrophobic surface: 501.738	Hydrophilic surface: 69.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.