MMsINC Database Search


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MMsINC code: MMs01873765

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O1c2c(ccc(OCC(=O)Nc3n(nc(c3)C)-c3ncccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H18N4O4/c1-13-9-21(27)29-17-11-15(6-7-16(13)17)28-12-20(26)23-19-10-14(2)24-25(19)18-5-3-4-8-22-18/h3-11H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.108 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.97989	SlogP: 2.91552	Reactive groups: 0

Topological Properties
Globularity: 0.00661168	Sterimol/B1: 2.47607	Sterimol/B2: 2.71477	Sterimol/B3: 4.32551
Sterimol/B4: 8.02129	Sterimol/L: 18.7815

Surface and Volume Properties
Accessible surface: 672.602	Positive charged surface: 391.111	Negative charged surface: 281.492	Volume: 357.5
Hydrophobic surface: 537.523	Hydrophilic surface: 135.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.