MMsINC Database Search


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

MMsINC code: MMs00197004

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-12-6-5-11-18(19)21-20(22(27)17-9-3-2-4-10-17)23(28)24(29)26(21)15-16-8-7-13-25-14-16/h2-14,21,28H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3092 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.42274	SlogP: 4.2306	Reactive groups: 1

Topological Properties
Globularity: 0.319145	Sterimol/B1: 2.41066	Sterimol/B2: 5.79702	Sterimol/B3: 6.7076
Sterimol/B4: 7.8711	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 630.662	Positive charged surface: 390.892	Negative charged surface: 239.769	Volume: 381.375
Hydrophobic surface: 507.524	Hydrophilic surface: 123.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00197003
ASINEX-ZINC00860790