MMsINC Database Search


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MMsINC code: MMs00163563

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.168 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -3.6369	SlogP: 1.9884	Reactive groups: 0

Topological Properties
Globularity: 0.0403315	Sterimol/B1: 2.12516	Sterimol/B2: 2.85335	Sterimol/B3: 4.82373
Sterimol/B4: 6.32773	Sterimol/L: 21.0234

Surface and Volume Properties
Accessible surface: 649.49	Positive charged surface: 506.6	Negative charged surface: 142.89	Volume: 348.5
Hydrophobic surface: 554.438	Hydrophilic surface: 95.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00163562
ASINEX-ZINC00785435