MMsINC Database Search


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MMsINC code: MMs03778386

Type: Neutral
Formula: C₁₆H₂₅N₂O₂+

SMILES:

OCCNC(=O)c1ccc(cc1)C[N+]1(CCCCC1)C

InChI:

InChI=1/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9428 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -1.82369	SlogP: 1.8056	Reactive groups: 0

Topological Properties
Globularity: 0.063743	Sterimol/B1: 2.30406	Sterimol/B2: 3.41777	Sterimol/B3: 4.74915
Sterimol/B4: 5.37591	Sterimol/L: 16.5952

Surface and Volume Properties
Accessible surface: 528.951	Positive charged surface: 409.333	Negative charged surface: 119.618	Volume: 286
Hydrophobic surface: 411.834	Hydrophilic surface: 117.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.