MMsINC Database Search


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MMsINC code: MMs01731199

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

O=C(N1CCCCC1c1ccc[n+](c1)C)c1ccccc1

InChI:

InChI=1/C18H21N2O/c1-19-12-7-10-16(14-19)17-11-5-6-13-20(17)18(21)15-8-3-2-4-9-15/h2-4,7-10,12,14,17H,5-6,11,13H2,1H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.854 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.55855	SlogP: 3.3332	Reactive groups: 0

Topological Properties
Globularity: 0.167852	Sterimol/B1: 2.30293	Sterimol/B2: 3.57946	Sterimol/B3: 5.75748
Sterimol/B4: 7.49291	Sterimol/L: 13.8991

Surface and Volume Properties
Accessible surface: 521.451	Positive charged surface: 388.075	Negative charged surface: 133.376	Volume: 288
Hydrophobic surface: 463.149	Hydrophilic surface: 58.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.