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MMsINC code: MMs00749223

Type: Ionized
Formula: C₂₂H₁₉N₄O₄-

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(=O)[O-])cccc3)CCCC

InChI:

InChI=1/C22H20N4O4/c1-2-3-12-30-22(29)17-18-20(25-16-7-5-4-6-15(16)24-18)26(19(17)23)14-10-8-13(9-11-14)21(27)28/h4-11H,2-3,12,23H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.307 kcal/mol

Physical Properties
Molecular Weight: 403.418 g/mol	logS: -6.05819	SlogP: 2.4763	Reactive groups: 0

Topological Properties
Globularity: 0.0414621	Sterimol/B1: 2.11129	Sterimol/B2: 4.60629	Sterimol/B3: 6.67752
Sterimol/B4: 8.7533	Sterimol/L: 18.2534

Surface and Volume Properties
Accessible surface: 680.568	Positive charged surface: 393.755	Negative charged surface: 286.812	Volume: 370.5
Hydrophobic surface: 468.002	Hydrophilic surface: 212.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00749222
CHEMBRIDGE-ZINC03000069