MMsINC Database Search


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

MMsINC code: MMs01735355

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

OC(c1ccc(cc1)C)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C15H20N2O/c1-10(2)15-16-9-13(17(15)4)14(18)12-7-5-11(3)6-8-12/h5-10,14,18H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1787 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.4447	SlogP: 3.38832	Reactive groups: 0

Topological Properties
Globularity: 0.15551	Sterimol/B1: 2.48463	Sterimol/B2: 3.03874	Sterimol/B3: 4.70124
Sterimol/B4: 6.44213	Sterimol/L: 14.8781

Surface and Volume Properties
Accessible surface: 495.909	Positive charged surface: 333.367	Negative charged surface: 162.542	Volume: 261.625
Hydrophobic surface: 402.311	Hydrophilic surface: 93.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.