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MMsINC code: MMs03323117

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(C(CN1CCN(CC1)CCC(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,22H,12-18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.956 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.42687	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0815802	Sterimol/B1: 2.07825	Sterimol/B2: 3.68939	Sterimol/B3: 4.96095
Sterimol/B4: 8.65512	Sterimol/L: 18.6566

Surface and Volume Properties
Accessible surface: 657.055	Positive charged surface: 468.191	Negative charged surface: 188.864	Volume: 371.625
Hydrophobic surface: 619.143	Hydrophilic surface: 37.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03323118
PUBCHEM-ZINC05606704