MMsINC Database Search


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

MMsINC code: MMs00267301

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCCO)cccc2

InChI:

InChI=1/C15H18N2O4/c1-2-8-17-11-6-4-3-5-10(11)13(19)12(15(17)21)14(20)16-7-9-18/h3-6,18-19H,2,7-9H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8906 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.29188	SlogP: 0.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0697866	Sterimol/B1: 2.3414	Sterimol/B2: 3.6882	Sterimol/B3: 3.8706
Sterimol/B4: 9.0438	Sterimol/L: 14.4438

Surface and Volume Properties
Accessible surface: 529.56	Positive charged surface: 352.424	Negative charged surface: 177.135	Volume: 275
Hydrophobic surface: 354.275	Hydrophilic surface: 175.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.