MMsINC Database Search


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

MMsINC code: MMs01454888

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(C)C

InChI:

InChI=1/C16H20N2O3/c1-11(2)18-15(19)10-21-16(20)8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2288 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.82689	SlogP: 2.16827	Reactive groups: 1

Topological Properties
Globularity: 0.0325274	Sterimol/B1: 2.93413	Sterimol/B2: 3.65201	Sterimol/B3: 4.07653
Sterimol/B4: 5.23229	Sterimol/L: 18.6086

Surface and Volume Properties
Accessible surface: 582.066	Positive charged surface: 375.228	Negative charged surface: 202.083	Volume: 287.5
Hydrophobic surface: 406.297	Hydrophilic surface: 175.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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.