MMsINC Database Search


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

MMsINC code: MMs00497511

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(CCn1c2c(nc1-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H18N2O/c1-3-9-17(10-4-1)21-22-19-13-7-8-14-20(19)23(21)15-16-24-18-11-5-2-6-12-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1609 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -6.22897	SlogP: 5.0487	Reactive groups: 0

Topological Properties
Globularity: 0.0913585	Sterimol/B1: 2.53878	Sterimol/B2: 3.72959	Sterimol/B3: 4.0562
Sterimol/B4: 11.145	Sterimol/L: 14.6623

Surface and Volume Properties
Accessible surface: 583.023	Positive charged surface: 324.9	Negative charged surface: 258.122	Volume: 317.5
Hydrophobic surface: 557.221	Hydrophilic surface: 25.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.