MMsINC Database Search


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

MMsINC code: MMs00295371

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)C(C)=C)c1cc2c(NC(C=C2C)(C)C)cc1

InChI:

InChI=1/C16H19NO2/c1-10(2)15(18)19-12-6-7-14-13(8-12)11(3)9-16(4,5)17-14/h6-9,17H,1H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7854 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.65372	SlogP: 3.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0901769	Sterimol/B1: 2.21307	Sterimol/B2: 2.50368	Sterimol/B3: 4.73154
Sterimol/B4: 7.42021	Sterimol/L: 15.1361

Surface and Volume Properties
Accessible surface: 517.841	Positive charged surface: 327.086	Negative charged surface: 190.755	Volume: 269.375
Hydrophobic surface: 394.076	Hydrophilic surface: 123.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.