MMsINC Database Search


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MMsINC code: MMs00737674

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O1CC[NH+](CC1)CCCCOc1cc(ccc1C)C

InChI:

InChI=1/C16H25NO2/c1-14-5-6-15(2)16(13-14)19-10-4-3-7-17-8-11-18-12-9-17/h5-6,13H,3-4,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6631 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.63817	SlogP: 1.37754	Reactive groups: 0

Topological Properties
Globularity: 0.029318	Sterimol/B1: 1.99666	Sterimol/B2: 2.83539	Sterimol/B3: 3.6246
Sterimol/B4: 7.7471	Sterimol/L: 17.3748

Surface and Volume Properties
Accessible surface: 569.549	Positive charged surface: 451.018	Negative charged surface: 118.531	Volume: 291.75
Hydrophobic surface: 531.514	Hydrophilic surface: 38.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00737673
CHEMBRIDGE-ZINC02895675