MMsINC Database Search


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

MMsINC code: MMs00612836

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.545 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.94707	SlogP: 1.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0514045	Sterimol/B1: 2.3513	Sterimol/B2: 2.98767	Sterimol/B3: 3.81321
Sterimol/B4: 7.98974	Sterimol/L: 14.3517

Surface and Volume Properties
Accessible surface: 502.81	Positive charged surface: 317.802	Negative charged surface: 185.007	Volume: 266.625
Hydrophobic surface: 349.778	Hydrophilic surface: 153.032

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.