MMsINC Database Search


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MMsINC code: MMs01544300

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C24H20N2O5/c27-22-14-26(21-9-5-4-8-20(21)25-22)23(28)16-31-24(29)18-10-12-19(13-11-18)30-15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.793 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -5.82626	SlogP: 3.6741	Reactive groups: 0

Topological Properties
Globularity: 0.0210824	Sterimol/B1: 3.60352	Sterimol/B2: 3.6846	Sterimol/B3: 4.54962
Sterimol/B4: 6.23374	Sterimol/L: 22.5598

Surface and Volume Properties
Accessible surface: 715.322	Positive charged surface: 402.357	Negative charged surface: 312.965	Volume: 384.5
Hydrophobic surface: 561.462	Hydrophilic surface: 153.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.