MMsINC Database Search


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MMsINC code: MMs00637813

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H24N2O4/c1-2-29-21-14-10-20(11-15-21)26-23(27)17-30-22-12-8-19(9-13-22)24(28)25-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.86 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.72331	SlogP: 4.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0157342	Sterimol/B1: 3.57482	Sterimol/B2: 3.85208	Sterimol/B3: 4.7814
Sterimol/B4: 6.26182	Sterimol/L: 24.2047

Surface and Volume Properties
Accessible surface: 752.903	Positive charged surface: 463.571	Negative charged surface: 289.332	Volume: 397.375
Hydrophobic surface: 620.362	Hydrophilic surface: 132.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.