MMsINC Database Search


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MMsINC code: MMs01420552

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O4/c27-21(26-24(29)25-16-18-10-4-1-5-11-18)17-30-23(28)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,22H,16-17H2,(H2,25,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.47 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.63954	SlogP: 3.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0498592	Sterimol/B1: 3.31671	Sterimol/B2: 3.8646	Sterimol/B3: 4.47581
Sterimol/B4: 7.15601	Sterimol/L: 21.0689

Surface and Volume Properties
Accessible surface: 718.785	Positive charged surface: 422.409	Negative charged surface: 296.376	Volume: 390.875
Hydrophobic surface: 583.084	Hydrophilic surface: 135.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.