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MMsINC code: MMs00278673

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O1CCN(CC1)CCCNC(=O)COc1cc(cc(C)c1C)C

InChI:

InChI=1/C18H28N2O3/c1-14-11-15(2)16(3)17(12-14)23-13-18(21)19-5-4-6-20-7-9-22-10-8-20/h11-12H,4-10,13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1159 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.10728	SlogP: 1.82916	Reactive groups: 0

Topological Properties
Globularity: 0.0172493	Sterimol/B1: 1.969	Sterimol/B2: 2.72338	Sterimol/B3: 3.58195
Sterimol/B4: 7.7166	Sterimol/L: 20.4443

Surface and Volume Properties
Accessible surface: 647.029	Positive charged surface: 498.149	Negative charged surface: 148.88	Volume: 333.875
Hydrophobic surface: 578.624	Hydrophilic surface: 68.405

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

MMs00278674
ASINEX-ZINC02825310