MMsINC Database Search


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MMsINC code: MMs02233462

Type: Neutral
Formula: C₁₈H₂₂NO+

SMILES:

O=C(c1cc(C[N+](C)(C)C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C18H22NO/c1-14-10-11-16(12-17(14)13-19(2,3)4)18(20)15-8-6-5-7-9-15/h5-12H,13H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.766 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.67268	SlogP: 3.69862	Reactive groups: 0

Topological Properties
Globularity: 0.117026	Sterimol/B1: 2.80171	Sterimol/B2: 3.5993	Sterimol/B3: 4.66271
Sterimol/B4: 6.5162	Sterimol/L: 13.2275

Surface and Volume Properties
Accessible surface: 506.688	Positive charged surface: 345.803	Negative charged surface: 160.885	Volume: 286.75
Hydrophobic surface: 420.932	Hydrophilic surface: 85.756

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