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MMsINC code: MMs00861370

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O=C1N=C2N(N=C1CCC(O)=O)c1c(N2CC(=O)c2ccc(cc2)C)cccc1

InChI:

InChI=1/C21H18N4O4/c1-13-6-8-14(9-7-13)18(26)12-24-16-4-2-3-5-17(16)25-21(24)22-20(29)15(23-25)10-11-19(27)28/h2-9H,10-12H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.188 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.89638	SlogP: 2.62132	Reactive groups: 0

Topological Properties
Globularity: 0.046409	Sterimol/B1: 2.80624	Sterimol/B2: 3.47557	Sterimol/B3: 3.95064
Sterimol/B4: 9.29389	Sterimol/L: 19.3723

Surface and Volume Properties
Accessible surface: 665.395	Positive charged surface: 374.135	Negative charged surface: 291.26	Volume: 354.375
Hydrophobic surface: 460.893	Hydrophilic surface: 204.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00861371
CHEMDIV-ZINC01000353