MMsINC Database Search


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MMsINC code: MMs00180375

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O1c2cc(CNc3ncc(n3C)-c3cc(C)c(cc3)C)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C20H20N4O4/c1-12-4-5-14(6-13(12)2)17-10-22-20(23(17)3)21-9-15-7-18-19(28-11-27-18)8-16(15)24(25)26/h4-8,10H,9,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.399 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -6.13756	SlogP: 4.57854	Reactive groups: 0

Topological Properties
Globularity: 0.053384	Sterimol/B1: 2.90557	Sterimol/B2: 3.6695	Sterimol/B3: 5.51565
Sterimol/B4: 5.55756	Sterimol/L: 19.7882

Surface and Volume Properties
Accessible surface: 634.37	Positive charged surface: 403.715	Negative charged surface: 230.655	Volume: 350.375
Hydrophobic surface: 479.052	Hydrophilic surface: 155.318

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.