MMsINC Database Search


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

MMsINC code: MMs00764127

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C18H16N2O3/c1-11-16(14-8-3-4-9-15(14)19-11)17(21)18(22)20-12-6-5-7-13(10-12)23-2/h3-10,19H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4756 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.33989	SlogP: 3.30632	Reactive groups: 0

Topological Properties
Globularity: 0.0976138	Sterimol/B1: 2.10857	Sterimol/B2: 2.22163	Sterimol/B3: 5.14025
Sterimol/B4: 7.65594	Sterimol/L: 14.9087

Surface and Volume Properties
Accessible surface: 559.327	Positive charged surface: 333.294	Negative charged surface: 222.251	Volume: 296
Hydrophobic surface: 458.518	Hydrophilic surface: 100.809

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.