MMsINC Database Search


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

MMsINC code: MMs01735998

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C15H18N2O3/c1-3-17(4-2)13(18)9-11-14(19)10-7-5-6-8-12(10)16-15(11)20/h5-8H,3-4,9H2,1-2H3,(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4058 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.50178	SlogP: 2.1663	Reactive groups: 0

Topological Properties
Globularity: 0.0957016	Sterimol/B1: 2.49715	Sterimol/B2: 2.54005	Sterimol/B3: 4.50595
Sterimol/B4: 6.06309	Sterimol/L: 14.2865

Surface and Volume Properties
Accessible surface: 501.387	Positive charged surface: 324.512	Negative charged surface: 176.875	Volume: 264.625
Hydrophobic surface: 345.879	Hydrophilic surface: 155.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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.