MMsINC Database Search


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MMsINC code: MMs00046790

Type: Neutral
Formula: C₁₆H₂₀NO₂+

SMILES:

O1CC[N+](CC1(O)c1cc2c(cc1)cccc2)(C)C

InChI:

InChI=1/C16H20NO2/c1-17(2)9-10-19-16(18,12-17)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,18H,9-10,12H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.147 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.14873	SlogP: 2.403	Reactive groups: 0

Topological Properties
Globularity: 0.101588	Sterimol/B1: 2.20055	Sterimol/B2: 3.44273	Sterimol/B3: 4.95486
Sterimol/B4: 5.42483	Sterimol/L: 14.3161

Surface and Volume Properties
Accessible surface: 473.65	Positive charged surface: 349.306	Negative charged surface: 113.888	Volume: 261.375
Hydrophobic surface: 405.368	Hydrophilic surface: 68.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.