MMsINC Database Search


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

MMsINC code: MMs00196995

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)21-20(22(27)17-8-3-2-4-9-17)23(28)24(29)26(21)15-16-7-6-12-25-14-16/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)=98.7641 kcal/mol

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

Topological Properties
Globularity: 0.341786	Sterimol/B1: 2.48543	Sterimol/B2: 2.81761	Sterimol/B3: 7.39727
Sterimol/B4: 9.94232	Sterimol/L: 14.6732

Surface and Volume Properties
Accessible surface: 653.322	Positive charged surface: 410.41	Negative charged surface: 242.912	Volume: 381.5
Hydrophobic surface: 520.584	Hydrophilic surface: 132.738

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:

Ions/Tautomers related molecules

MMs00196998
ASINEX-ZINC00860788