MMsINC Database Search


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MMsINC code: MMs00371880

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C23H17N3O4/c1-30-18-12-6-15(7-13-18)22-14-20(19-4-2-3-5-21(19)25-22)23(27)24-16-8-10-17(11-9-16)26(28)29/h2-14H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.083 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -7.1792	SlogP: 5.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0111368	Sterimol/B1: 2.02748	Sterimol/B2: 2.64025	Sterimol/B3: 2.85506
Sterimol/B4: 11.7862	Sterimol/L: 18.5233

Surface and Volume Properties
Accessible surface: 664.537	Positive charged surface: 342.419	Negative charged surface: 310.739	Volume: 364.625
Hydrophobic surface: 523.891	Hydrophilic surface: 140.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.