MMsINC Database Search


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

MMsINC code: MMs00044395

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)CCC(=O)Nc1c2N(CCc2ccc1)C(=O)C

InChI:

InChI=1/C14H16N2O4/c1-9(17)16-8-7-10-3-2-4-11(14(10)16)15-12(18)5-6-13(19)20/h2-4H,5-8H2,1H3,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3567 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.63398	SlogP: 1.39887	Reactive groups: 0

Topological Properties
Globularity: 0.0714014	Sterimol/B1: 1.969	Sterimol/B2: 2.74539	Sterimol/B3: 3.61117
Sterimol/B4: 8.7235	Sterimol/L: 14.4436

Surface and Volume Properties
Accessible surface: 489.568	Positive charged surface: 327.803	Negative charged surface: 161.764	Volume: 253.25
Hydrophobic surface: 341.488	Hydrophilic surface: 148.08

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

MMs00044396
APOLLO-ZINC00154282