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MMsINC code: MMs03371869

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C18H22N4O4/c1-19-16(10-17(23)20(2)18(19)24)22-7-5-21(6-8-22)11-13-3-4-14-15(9-13)26-12-25-14/h3-4,9-10H,5-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9202 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.22345	SlogP: 1.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0845092	Sterimol/B1: 2.18538	Sterimol/B2: 4.09694	Sterimol/B3: 4.44705
Sterimol/B4: 6.71415	Sterimol/L: 18.5681

Surface and Volume Properties
Accessible surface: 594.411	Positive charged surface: 456.933	Negative charged surface: 137.478	Volume: 331.125
Hydrophobic surface: 445.551	Hydrophilic surface: 148.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03371870
PUBCHEM-ZINC05753438