MMsINC Database Search


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

MMsINC code: MMs02023335

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccccc1CCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O3/c1-24-17-9-5-2-6-13(17)10-11-20-19(23)18(22)15-12-21-16-8-4-3-7-14(15)16/h2-9,12,21H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7666 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.03201	SlogP: 2.71807	Reactive groups: 0

Topological Properties
Globularity: 0.0630784	Sterimol/B1: 2.28403	Sterimol/B2: 3.05889	Sterimol/B3: 4.99043
Sterimol/B4: 7.0679	Sterimol/L: 19.08

Surface and Volume Properties
Accessible surface: 600.308	Positive charged surface: 366.802	Negative charged surface: 227.271	Volume: 312.25
Hydrophobic surface: 474.857	Hydrophilic surface: 125.451

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.