MMsINC Database Search


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

MMsINC code: MMs03708555

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O=C1NC(=O)N(C2=C1c1c(CC2)cccc1)COCC

InChI:

InChI=1/C15H16N2O3/c1-2-20-9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(18)16-15(17)19/h3-6H,2,7-9H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.505 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.62449	SlogP: 1.88967	Reactive groups: 0

Topological Properties
Globularity: 0.133984	Sterimol/B1: 2.10587	Sterimol/B2: 3.2722	Sterimol/B3: 5.31439
Sterimol/B4: 6.06566	Sterimol/L: 13.6533

Surface and Volume Properties
Accessible surface: 470.88	Positive charged surface: 304.757	Negative charged surface: 166.122	Volume: 253.75
Hydrophobic surface: 329.633	Hydrophilic surface: 141.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.