MMsINC Database Search


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MMsINC code: MMs00090948

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

OC(=O)CCNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C14H14N2O3/c1-9-8-11(14(19)15-7-6-13(17)18)10-4-2-3-5-12(10)16-9/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3123 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.3107	SlogP: 1.74772	Reactive groups: 0

Topological Properties
Globularity: 0.0118923	Sterimol/B1: 1.969	Sterimol/B2: 2.45531	Sterimol/B3: 2.51232
Sterimol/B4: 8.84835	Sterimol/L: 15.5594

Surface and Volume Properties
Accessible surface: 485.646	Positive charged surface: 294.82	Negative charged surface: 185.783	Volume: 244.75
Hydrophobic surface: 335.276	Hydrophilic surface: 150.37

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

MMs00090949
ASINEX-ZINC00199225