MMsINC Database Search


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MMsINC code: MMs00722671

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C24H22N2O5/c1-3-31-24(29)19-9-5-7-11-21(19)26-23(28)18-8-4-6-10-20(18)25-22(27)16-12-14-17(30-2)15-13-16/h4-15H,3H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.492 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -6.08418	SlogP: 4.3765	Reactive groups: 0

Topological Properties
Globularity: 0.0428161	Sterimol/B1: 2.22961	Sterimol/B2: 5.04941	Sterimol/B3: 5.49181
Sterimol/B4: 8.20394	Sterimol/L: 19.1026

Surface and Volume Properties
Accessible surface: 723.315	Positive charged surface: 463.096	Negative charged surface: 260.219	Volume: 393.875
Hydrophobic surface: 612.878	Hydrophilic surface: 110.437

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.