MMsINC Database Search


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

MMsINC code: MMs00364955

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

OC(CNC(C)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H22N2O/c1-13(2)19-11-14(21)12-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,13-14,19,21H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0953 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.63429	SlogP: 3.4198	Reactive groups: 0

Topological Properties
Globularity: 0.0515359	Sterimol/B1: 3.02939	Sterimol/B2: 3.75116	Sterimol/B3: 4.86902
Sterimol/B4: 7.01882	Sterimol/L: 15.0492

Surface and Volume Properties
Accessible surface: 550.88	Positive charged surface: 337.261	Negative charged surface: 202.348	Volume: 300.875
Hydrophobic surface: 466.42	Hydrophilic surface: 84.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00364956
ASINEX-ZINC04719082