MMsINC Database Search


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MMsINC code: MMs00218920

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C24H20N2O4/c1-15-6-8-17(9-7-15)22(27)20-21(16-10-12-18(30-2)13-11-16)26(24(29)23(20)28)19-5-3-4-14-25-19/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)=100.308 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.16222	SlogP: 3.65022	Reactive groups: 0

Topological Properties
Globularity: 0.106927	Sterimol/B1: 3.85228	Sterimol/B2: 4.30228	Sterimol/B3: 5.811
Sterimol/B4: 6.56915	Sterimol/L: 17.2168

Surface and Volume Properties
Accessible surface: 661.69	Positive charged surface: 397.46	Negative charged surface: 264.229	Volume: 379
Hydrophobic surface: 551.851	Hydrophilic surface: 109.839

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

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Ions/Tautomers related molecules

MMs00218922
ASINEX-ZINC00916907