MMsINC Database Search


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MMsINC code: MMs01444268

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(CC(=O)c1ccc(NC(=O)C)cc1)c1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O4/c1-17(27)26-20-13-11-19(12-14-20)22(28)16-30-23-10-6-5-9-21(23)24(29)25-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.414 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.65799	SlogP: 4.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0172726	Sterimol/B1: 3.43172	Sterimol/B2: 3.85051	Sterimol/B3: 4.49432
Sterimol/B4: 6.42732	Sterimol/L: 23.5152

Surface and Volume Properties
Accessible surface: 719.988	Positive charged surface: 419.694	Negative charged surface: 300.294	Volume: 389.375
Hydrophobic surface: 593.731	Hydrophilic surface: 126.257

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.