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MMsINC code: MMs00861371

Type: Ionized
Formula: C₂₁H₁₇N₄O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.651 kcal/mol

Physical Properties
Molecular Weight: 389.391 g/mol	logS: -5.15683	SlogP: 1.28662	Reactive groups: 0

Topological Properties
Globularity: 0.0461001	Sterimol/B1: 3.38921	Sterimol/B2: 3.45416	Sterimol/B3: 3.89461
Sterimol/B4: 8.28985	Sterimol/L: 19.6348

Surface and Volume Properties
Accessible surface: 652.239	Positive charged surface: 352.214	Negative charged surface: 300.025	Volume: 356.5
Hydrophobic surface: 449.795	Hydrophilic surface: 202.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00861370
CHEMDIV-ZINC01000353