MMsINC Database Search


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MMsINC code: MMs00163562

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C20H28N2O2/c23-20(21-11-10-17-4-2-1-3-5-17)19-8-6-18(7-9-19)16-22-12-14-24-15-13-22/h4,6-9H,1-3,5,10-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9889 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.66129	SlogP: 3.4055	Reactive groups: 0

Topological Properties
Globularity: 0.0370589	Sterimol/B1: 2.097	Sterimol/B2: 2.67735	Sterimol/B3: 4.24272
Sterimol/B4: 6.67935	Sterimol/L: 20.7458

Surface and Volume Properties
Accessible surface: 634.8	Positive charged surface: 485.213	Negative charged surface: 149.587	Volume: 343.625
Hydrophobic surface: 559.611	Hydrophilic surface: 75.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00163563
ASINEX-ZINC00785435