MMsINC Database Search


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

MMsINC code: MMs02365882

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N2C(CC1CC(O)C)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C17H20N2O2/c1-10(20)8-11-9-15-16-13(6-7-19(15)17(11)21)12-4-2-3-5-14(12)18-16/h2-5,10-11,15,18,20H,6-9H2,1H3/t10-,11+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2439 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.48524	SlogP: 2.47997	Reactive groups: 0

Topological Properties
Globularity: 0.103874	Sterimol/B1: 2.33227	Sterimol/B2: 4.06005	Sterimol/B3: 5.03682
Sterimol/B4: 5.74501	Sterimol/L: 15.4987

Surface and Volume Properties
Accessible surface: 519.106	Positive charged surface: 356.88	Negative charged surface: 156.748	Volume: 280.5
Hydrophobic surface: 404.45	Hydrophilic surface: 114.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.