MMsINC Database Search


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MMsINC code: MMs03658135

Type: Neutral
Formula: C₂₅H₂₃N₃O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[nH]c(-c2cc([N+](=O)[O-])ccc2OC)c(n1)
-c1ccccc1

InChI:

InChI=1/C25H23N3O6/c1-31-19-11-10-17(28(29)30)14-18(19)23-22(15-8-6-5-7-9-15)26-25(27-23)16-12-20(32-2)24(34-4)21(13-16)33-3/h5-14H,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.597 kcal/mol

Physical Properties
Molecular Weight: 461.474 g/mol	logS: -8.45687	SlogP: 5.3533	Reactive groups: 0

Topological Properties
Globularity: 0.102994	Sterimol/B1: 2.21847	Sterimol/B2: 6.36289	Sterimol/B3: 6.55573
Sterimol/B4: 7.86692	Sterimol/L: 16.929

Surface and Volume Properties
Accessible surface: 746.841	Positive charged surface: 520.819	Negative charged surface: 226.022	Volume: 427.375
Hydrophobic surface: 622.998	Hydrophilic surface: 123.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.