MMsINC Database Search


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

MMsINC code: MMs00254555

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1C2=C(C(CC1=O)c1cccnc1)C(=O)N(c1c2cccc1)C

InChI:

InChI=1/C18H14N2O3/c1-20-14-7-3-2-6-12(14)17-16(18(20)22)13(9-15(21)23-17)11-5-4-8-19-10-11/h2-8,10,13H,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2233 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.38927	SlogP: 2.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0863938	Sterimol/B1: 1.969	Sterimol/B2: 2.80997	Sterimol/B3: 4.297
Sterimol/B4: 8.95552	Sterimol/L: 13.8862

Surface and Volume Properties
Accessible surface: 498.563	Positive charged surface: 328.308	Negative charged surface: 170.255	Volume: 281
Hydrophobic surface: 409.175	Hydrophilic surface: 89.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.