MMsINC Database Search


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MMsINC code: MMs01300393

Type: Neutral
Formula: C₂₀H₁₆N₄O₄

SMILES:

O(C)c1cc2c(N3CC(=O)C(=C3NC2=O)c2[nH]c3c(n2)cccc3)cc1OC

InChI:

InChI=1/C20H16N4O4/c1-27-15-7-10-13(8-16(15)28-2)24-9-14(25)17(19(24)23-20(10)26)18-21-11-5-3-4-6-12(11)22-18/h3-8H,9H2,1-2H3,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6376 kcal/mol

Physical Properties
Molecular Weight: 376.372 g/mol	logS: -4.84455	SlogP: 2.0814	Reactive groups: 1

Topological Properties
Globularity: 0.00536033	Sterimol/B1: 1.969	Sterimol/B2: 2.38295	Sterimol/B3: 2.38412
Sterimol/B4: 8.05616	Sterimol/L: 18.1494

Surface and Volume Properties
Accessible surface: 609.388	Positive charged surface: 422.349	Negative charged surface: 187.039	Volume: 333.75
Hydrophobic surface: 449.294	Hydrophilic surface: 160.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.