MMsINC Database Search


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MMsINC code: MMs00647788

Type: Neutral
Formula: C₂₂H₁₅N₃O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)
cc1

InChI:

InChI=1/C22H15N3O6/c1-31-19-11-10-15(25(29)30)12-18(19)23-20(26)13-6-8-14(9-7-13)24-21(27)16-4-2-3-5-17(16)22(24)28/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.637 kcal/mol

Physical Properties
Molecular Weight: 417.377 g/mol	logS: -6.56919	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.008456	Sterimol/B1: 2.34084	Sterimol/B2: 2.42388	Sterimol/B3: 3.20734
Sterimol/B4: 8.92535	Sterimol/L: 20.3438

Surface and Volume Properties
Accessible surface: 650.276	Positive charged surface: 336.686	Negative charged surface: 313.59	Volume: 360.25
Hydrophobic surface: 459.513	Hydrophilic surface: 190.763

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.