MMsINC Database Search


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MMsINC code: MMs01024799

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C24H24N2O5/c1-29-17-7-5-16(6-8-17)15-26-22-12-18(30-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-4-3-11-31-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0105 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -4.81974	SlogP: 5.087	Reactive groups: 0

Topological Properties
Globularity: 0.0689997	Sterimol/B1: 2.41765	Sterimol/B2: 4.24637	Sterimol/B3: 5.34491
Sterimol/B4: 9.28587	Sterimol/L: 19.5489

Surface and Volume Properties
Accessible surface: 707.723	Positive charged surface: 462.752	Negative charged surface: 240.204	Volume: 403.125
Hydrophobic surface: 573.165	Hydrophilic surface: 134.558

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.