MMsINC Database Search


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

MMsINC code: MMs00709059

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CC(C)C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-11(2)9-18(12(3)19)10-14-8-13-6-4-5-7-15(13)17-16(14)20/h4-8,11H,9-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7595 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.02947	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0510601	Sterimol/B1: 3.26886	Sterimol/B2: 3.37336	Sterimol/B3: 4.47114
Sterimol/B4: 4.98895	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 491.976	Positive charged surface: 311.694	Negative charged surface: 180.282	Volume: 275.875
Hydrophobic surface: 367.718	Hydrophilic surface: 124.258

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.