MMsINC Database Search


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

MMsINC code: MMs00490539

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O1C(Nc2c(cccc2)C1(CC)CC)c1ncccc1

InChI:

InChI=1/C17H20N2O/c1-3-17(4-2)13-9-5-6-10-14(13)19-16(20-17)15-11-7-8-12-18-15/h5-12,16,19H,3-4H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9706 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.04775	SlogP: 4.6448	Reactive groups: 0

Topological Properties
Globularity: 0.177316	Sterimol/B1: 2.15701	Sterimol/B2: 2.49096	Sterimol/B3: 6.02149
Sterimol/B4: 8.30229	Sterimol/L: 13.9168

Surface and Volume Properties
Accessible surface: 496.391	Positive charged surface: 326.81	Negative charged surface: 169.581	Volume: 277
Hydrophobic surface: 438.952	Hydrophilic surface: 57.439

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.