MMsINC Database Search


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

MMsINC code: MMs02699891

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1cc2CCCc2cc1

InChI:

InChI=1/C18H18N2O/c1-2-7-18-17(6-1)19-13-20(18)10-11-21-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-9,12-13H,3-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9658 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.90433	SlogP: 3.87034	Reactive groups: 0

Topological Properties
Globularity: 0.0637082	Sterimol/B1: 2.27702	Sterimol/B2: 3.16322	Sterimol/B3: 3.68587
Sterimol/B4: 5.9345	Sterimol/L: 16.9532

Surface and Volume Properties
Accessible surface: 544.619	Positive charged surface: 360.094	Negative charged surface: 184.525	Volume: 282.625
Hydrophobic surface: 508.657	Hydrophilic surface: 35.962

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.