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MMsINC code: MMs03204717

Type: Neutral
Formula: C₂₀H₂₄N₄O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(NCCCN)ccc3NCCCN)c(O)cc1

InChI:

InChI=1/C20H24N4O4/c21-7-1-9-23-11-3-4-12(24-10-2-8-22)16-15(11)19(27)17-13(25)5-6-14(26)18(17)20(16)28/h3-6,23-26H,1-2,7-10,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0437 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -2.54028	SlogP: 1.3946	Reactive groups: 0

Topological Properties
Globularity: 0.0144903	Sterimol/B1: 2.37043	Sterimol/B2: 2.71427	Sterimol/B3: 3.26518
Sterimol/B4: 9.80342	Sterimol/L: 18.4592

Surface and Volume Properties
Accessible surface: 661.968	Positive charged surface: 507.361	Negative charged surface: 154.607	Volume: 358.625
Hydrophobic surface: 383.749	Hydrophilic surface: 278.219

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03204718
PUBCHEM-ZINC05117114