MMsINC Database Search


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MMsINC code: MMs03285326

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

O(C)c1cc([N+](=O)[O-])cc(\C=N\c2cc(ccc2C)-c2[nH]c3c(n2)cccc3
)c1O

InChI:

InChI=1/C22H18N4O4/c1-13-7-8-14(22-24-17-5-3-4-6-18(17)25-22)10-19(13)23-12-15-9-16(26(28)29)11-20(30-2)21(15)27/h3-12,27H,1-2H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.512 kcal/mol

Physical Properties
Molecular Weight: 402.41 g/mol	logS: -7.05411	SlogP: 4.91132	Reactive groups: 0

Topological Properties
Globularity: 0.0432532	Sterimol/B1: 2.29118	Sterimol/B2: 3.78216	Sterimol/B3: 4.31485
Sterimol/B4: 9.61256	Sterimol/L: 19.3012

Surface and Volume Properties
Accessible surface: 673.81	Positive charged surface: 396.828	Negative charged surface: 276.981	Volume: 368
Hydrophobic surface: 509.279	Hydrophilic surface: 164.531

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.