MMsINC Database Search


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MMsINC code: MMs03658136

Type: Neutral
Formula: C₂₄H₂₁N₃O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1-c1[nH]c(nc1-c1ccccc1)-c1cc(OC)cc(
OC)c1

InChI:

InChI=1/C24H21N3O5/c1-30-18-11-16(12-19(14-18)31-2)24-25-22(15-7-5-4-6-8-15)23(26-24)20-13-17(27(28)29)9-10-21(20)32-3/h4-14H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.178 kcal/mol

Physical Properties
Molecular Weight: 431.448 g/mol	logS: -8.40649	SlogP: 5.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0947851	Sterimol/B1: 2.17502	Sterimol/B2: 6.47184	Sterimol/B3: 6.53788
Sterimol/B4: 7.76784	Sterimol/L: 15.8803

Surface and Volume Properties
Accessible surface: 711.595	Positive charged surface: 461.939	Negative charged surface: 249.656	Volume: 401.75
Hydrophobic surface: 585.204	Hydrophilic surface: 126.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.