MMsINC Database Search


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MMsINC code: MMs00970771

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)c2c3c(CN(C3=O)c3ccc(OC)cc3)ccc2)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.068 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.49241	SlogP: 4.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0205499	Sterimol/B1: 2.88564	Sterimol/B2: 3.09309	Sterimol/B3: 3.58836
Sterimol/B4: 10.076	Sterimol/L: 20.6469

Surface and Volume Properties
Accessible surface: 700.679	Positive charged surface: 500.712	Negative charged surface: 199.967	Volume: 391.625
Hydrophobic surface: 614.092	Hydrophilic surface: 86.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.