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MMsINC code: MMs00721539

Type: Neutral
Formula: C₂₅H₃₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)C1CCN(CC1)Cc1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C25H32N2O4/c1-29-24-17-21(7-8-23(24)31-19-20-5-3-2-4-6-20)18-26-11-9-22(10-12-26)25(28)27-13-15-30-16-14-27/h2-8,17,22H,9-16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.18 kcal/mol

Physical Properties
Molecular Weight: 424.541 g/mol	logS: -3.79191	SlogP: 3.8778	Reactive groups: 0

Topological Properties
Globularity: 0.0622544	Sterimol/B1: 2.42681	Sterimol/B2: 2.4703	Sterimol/B3: 7.1434
Sterimol/B4: 7.28828	Sterimol/L: 22.1412

Surface and Volume Properties
Accessible surface: 747.664	Positive charged surface: 562.034	Negative charged surface: 185.631	Volume: 422.25
Hydrophobic surface: 682.364	Hydrophilic surface: 65.3

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

MMs00721540
CHEMBRIDGE-ZINC02828221