MMsINC Database Search


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

MMsINC code: MMs00158458

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-14-4-6-16(7-5-14)21(27)19-20(15-8-10-18(26)11-9-15)25(23(29)22(19)28)17-3-2-12-24-13-17/h2-13,20,26-27H,1H3/b21-19-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.163 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.54029	SlogP: 3.81742	Reactive groups: 1

Topological Properties
Globularity: 0.23456	Sterimol/B1: 2.81063	Sterimol/B2: 4.60577	Sterimol/B3: 6.62558
Sterimol/B4: 6.82897	Sterimol/L: 15.548

Surface and Volume Properties
Accessible surface: 584.664	Positive charged surface: 350.419	Negative charged surface: 234.245	Volume: 358.25
Hydrophobic surface: 410.368	Hydrophilic surface: 174.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00158456
ASINEX-ZINC00778875