MMsINC Database Search


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MMsINC code: MMs00110132

Type: Neutral
Formula: C₁₅H₂₂NO+

SMILES:

O(C)c1cc2[N+](C)(C)C(C=C(c2cc1)C)(C)C

InChI:

InChI=1/C15H22NO/c1-11-10-15(2,3)16(4,5)14-9-12(17-6)7-8-13(11)14/h7-10H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.411 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.84533	SlogP: 3.4576	Reactive groups: 0

Topological Properties
Globularity: 0.165118	Sterimol/B1: 1.969	Sterimol/B2: 3.63716	Sterimol/B3: 4.28891
Sterimol/B4: 7.706	Sterimol/L: 12.8938

Surface and Volume Properties
Accessible surface: 446.318	Positive charged surface: 342.569	Negative charged surface: 103.749	Volume: 250.75
Hydrophobic surface: 367.572	Hydrophilic surface: 78.746

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.