MMsINC Database Search


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MMsINC code: MMs00788086

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(O)cc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C24H24N2O4/c1-15-12-17(3)22(13-16(15)2)30-14-23(28)25-19-6-4-18(5-7-19)24(29)26-20-8-10-21(27)11-9-20/h4-13,27H,14H2,1-3H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.834 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.14804	SlogP: 4.58726	Reactive groups: 0

Topological Properties
Globularity: 0.00888152	Sterimol/B1: 2.85003	Sterimol/B2: 3.42206	Sterimol/B3: 4.77642
Sterimol/B4: 5.31898	Sterimol/L: 23.9574

Surface and Volume Properties
Accessible surface: 729.873	Positive charged surface: 440.669	Negative charged surface: 289.204	Volume: 392.625
Hydrophobic surface: 592.973	Hydrophilic surface: 136.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.