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MMsINC code: MMs03537507

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

Oc1c(c2[nH]cc(c2cc1O)CCN)-c1[nH]c2c(cc(O)c(O)c2)c1CCN

InChI:

InChI=1/C20H22N4O4/c21-3-1-9-8-23-18-11(9)5-16(27)20(28)17(18)19-10(2-4-22)12-6-14(25)15(26)7-13(12)24-19/h5-8,23-28H,1-4,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.451 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -2.36484	SlogP: 2.14094	Reactive groups: 0

Topological Properties
Globularity: 0.125362	Sterimol/B1: 2.96857	Sterimol/B2: 4.52228	Sterimol/B3: 5.36315
Sterimol/B4: 6.46265	Sterimol/L: 17.6305

Surface and Volume Properties
Accessible surface: 643.796	Positive charged surface: 464.406	Negative charged surface: 170.648	Volume: 351.75
Hydrophobic surface: 270.083	Hydrophilic surface: 373.713

Pharmacophoric Properties
Hydrogen bond donors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03537508
PUBCHEM-ZINC06091493