MMsINC Database Search


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MMsINC code: MMs00185092

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc([N+](=O)[O-])c(cc4)C)cc3C)C1=O)cc
cc2

InChI:

InChI=1/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.186 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -7.9431	SlogP: 4.92354	Reactive groups: 0

Topological Properties
Globularity: 0.024917	Sterimol/B1: 3.3428	Sterimol/B2: 3.49428	Sterimol/B3: 3.59258
Sterimol/B4: 5.50044	Sterimol/L: 21.6176

Surface and Volume Properties
Accessible surface: 679.711	Positive charged surface: 339.355	Negative charged surface: 340.356	Volume: 378.25
Hydrophobic surface: 520.652	Hydrophilic surface: 159.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.