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MMsINC code: MMs00749222

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.597 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -5.79774	SlogP: 3.811	Reactive groups: 0

Topological Properties
Globularity: 0.0507057	Sterimol/B1: 2.32538	Sterimol/B2: 4.19249	Sterimol/B3: 5.29555
Sterimol/B4: 9.84235	Sterimol/L: 19.5543

Surface and Volume Properties
Accessible surface: 693.083	Positive charged surface: 421.99	Negative charged surface: 271.093	Volume: 375.375
Hydrophobic surface: 458.909	Hydrophilic surface: 234.174

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00749223
CHEMBRIDGE-ZINC03000069