MMsINC Database Search


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MMsINC code: MMs03293343

Type: Neutral
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C)c1cc2c(cc1OC)c[n+](cc2)CCCCC

InChI:

InChI=1/C16H22NO2/c1-4-5-6-8-17-9-7-13-10-15(18-2)16(19-3)11-14(13)12-17/h7,9-12H,4-6,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9769 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.53442	SlogP: 3.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0417293	Sterimol/B1: 2.42605	Sterimol/B2: 3.94136	Sterimol/B3: 5.05486
Sterimol/B4: 5.25574	Sterimol/L: 17.1207

Surface and Volume Properties
Accessible surface: 537.959	Positive charged surface: 438.651	Negative charged surface: 88.9509	Volume: 274.625
Hydrophobic surface: 467.77	Hydrophilic surface: 70.189

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

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Ions/Tautomers related molecules: no related molecules available.