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MMsINC code: MMs03279944

Type: Neutral
Formula: C₂₃H₃₇N₃O₃

SMILES:

O1CCN(CC1)CCCN(Cc1ccc(OCC)cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H37N3O3/c1-2-29-22-11-9-20(10-12-22)19-26(14-6-13-25-15-17-28-18-16-25)23(27)24-21-7-4-3-5-8-21/h9-12,21H,2-8,13-19H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9036 kcal/mol

Physical Properties
Molecular Weight: 403.567 g/mol	logS: -3.50611	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0626028	Sterimol/B1: 2.54702	Sterimol/B2: 3.19	Sterimol/B3: 4.30242
Sterimol/B4: 13.247	Sterimol/L: 18.0297

Surface and Volume Properties
Accessible surface: 741.227	Positive charged surface: 589.109	Negative charged surface: 152.118	Volume: 419.625
Hydrophobic surface: 664.244	Hydrophilic surface: 76.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03279945
PUBCHEM-ZINC05475564