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MMsINC code: MMs03031982

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(CCC)c1ccc(cc1)C(=O)CCN1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H28N2O4/c1-3-15-25-17-7-5-16(6-8-17)18(22)9-10-20-11-13-21(14-12-20)19(23)24-4-2/h5-8H,3-4,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6668 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -2.66841	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0294908	Sterimol/B1: 2.70747	Sterimol/B2: 3.27651	Sterimol/B3: 4.12065
Sterimol/B4: 7.88681	Sterimol/L: 20.7756

Surface and Volume Properties
Accessible surface: 680.546	Positive charged surface: 510.829	Negative charged surface: 169.717	Volume: 353.875
Hydrophobic surface: 558.615	Hydrophilic surface: 121.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03031983
PUBCHEM-ZINC03642846