MMsINC Database Search


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MMsINC code: MMs01760472

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NN1C(=Nc3c(cccc3)C1=O)CC)cccc2

InChI:

InChI=1/C21H18N4O4/c1-3-16-22-14-10-6-4-8-12(14)20(28)25(16)23-19(27)17-18(26)13-9-5-7-11-15(13)24(2)21(17)29/h4-11,26H,3H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4996 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.78141	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0786368	Sterimol/B1: 2.31044	Sterimol/B2: 2.37968	Sterimol/B3: 5.84542
Sterimol/B4: 7.9524	Sterimol/L: 18.5816

Surface and Volume Properties
Accessible surface: 628.1	Positive charged surface: 393.964	Negative charged surface: 234.136	Volume: 350.875
Hydrophobic surface: 487.868	Hydrophilic surface: 140.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.