MMsINC Database Search


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

MMsINC code: MMs01215316

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(\C(=N\C(=O)c1cc(ccc1)C)\NC1CC1)C(C)C

InChI:

InChI=1/C15H20N2O2/c1-10(2)19-15(16-13-7-8-13)17-14(18)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7-8H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7726 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.77063	SlogP: 2.66822	Reactive groups: 0

Topological Properties
Globularity: 0.102978	Sterimol/B1: 3.2265	Sterimol/B2: 3.90119	Sterimol/B3: 4.91091
Sterimol/B4: 5.79981	Sterimol/L: 14.1272

Surface and Volume Properties
Accessible surface: 547.432	Positive charged surface: 346.415	Negative charged surface: 201.016	Volume: 272.625
Hydrophobic surface: 420.088	Hydrophilic surface: 127.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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.