MMsINC Database Search


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MMsINC code: MMs01507605

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C23H20N2O5/c24-21(27)16-11-13-19(14-12-16)25-20(26)15-30-22(28)23(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,29H,15H2,(H2,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.64 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.58052	SlogP: 2.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0684768	Sterimol/B1: 2.48504	Sterimol/B2: 3.46965	Sterimol/B3: 4.75459
Sterimol/B4: 8.48207	Sterimol/L: 19.5214

Surface and Volume Properties
Accessible surface: 686.604	Positive charged surface: 387.581	Negative charged surface: 299.023	Volume: 373.75
Hydrophobic surface: 490.481	Hydrophilic surface: 196.123

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.