MMsINC Database Search


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

MMsINC code: MMs01233465

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCn1c2c(nc1C(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-14(2)18-19-16-10-6-7-11-17(16)20(18)12-13-21-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0311 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.93914	SlogP: 4.5051	Reactive groups: 0

Topological Properties
Globularity: 0.124006	Sterimol/B1: 2.52927	Sterimol/B2: 2.91963	Sterimol/B3: 4.93236
Sterimol/B4: 9.25812	Sterimol/L: 14.7323

Surface and Volume Properties
Accessible surface: 549.277	Positive charged surface: 335.271	Negative charged surface: 214.006	Volume: 294.375
Hydrophobic surface: 485.686	Hydrophilic surface: 63.591

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.