MMsINC Database Search


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

MMsINC code: MMs00197183

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-29-18-11-5-9-16(13-18)20-19(21(26)15-7-3-2-4-8-15)22(27)23(28)25(20)17-10-6-12-24-14-17/h2-14,19-20H,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.911 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.37704	SlogP: 3.3418	Reactive groups: 0

Topological Properties
Globularity: 0.151676	Sterimol/B1: 2.16648	Sterimol/B2: 4.04749	Sterimol/B3: 4.57266
Sterimol/B4: 9.87974	Sterimol/L: 15.2768

Surface and Volume Properties
Accessible surface: 585.196	Positive charged surface: 367.254	Negative charged surface: 217.942	Volume: 357.375
Hydrophobic surface: 464.869	Hydrophilic surface: 120.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00197181
ASINEX-ZINC00860912