MMsINC Database Search


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

MMsINC code: MMs00287107

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(NCC=C)c12)(C)C

InChI:

InChI=1/C18H20N2O/c1-4-9-19-17-12-7-5-6-8-13(12)20-14-10-18(2,3)11-15(21)16(14)17/h4-8H,1,9-11H2,2-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.596 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.02194	SlogP: 3.98777	Reactive groups: 0

Topological Properties
Globularity: 0.092056	Sterimol/B1: 2.23556	Sterimol/B2: 4.93557	Sterimol/B3: 6.27646
Sterimol/B4: 6.44888	Sterimol/L: 13.1082

Surface and Volume Properties
Accessible surface: 506.512	Positive charged surface: 320.559	Negative charged surface: 181.951	Volume: 287.375
Hydrophobic surface: 370.196	Hydrophilic surface: 136.316

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.