MMsINC Database Search


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

MMsINC code: MMs00158404

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C24H20N2O4/c1-15-8-10-16(11-9-15)22(27)20-21(17-5-3-7-19(13-17)30-2)26(24(29)23(20)28)18-6-4-12-25-14-18/h3-14,20-21H,1-2H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.626 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.85096	SlogP: 3.65022	Reactive groups: 0

Topological Properties
Globularity: 0.101977	Sterimol/B1: 4.01208	Sterimol/B2: 4.25262	Sterimol/B3: 5.78826
Sterimol/B4: 7.24646	Sterimol/L: 17.3591

Surface and Volume Properties
Accessible surface: 657.11	Positive charged surface: 393.082	Negative charged surface: 264.028	Volume: 377.375
Hydrophobic surface: 535.765	Hydrophilic surface: 121.345

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:

Ions/Tautomers related molecules

MMs00158407
ASINEX-ZINC00778861