MMsINC Database Search


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MMsINC code: MMs00089387

Type: Neutral
Formula: C₁₆H₂₄NO+

SMILES:

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

InChI:

InChI=1/C16H24NO/c1-7-18-13-8-9-14-12(2)11-16(3,4)17(5,6)15(14)10-13/h8-11H,7H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.527 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -3.17254	SlogP: 3.8477	Reactive groups: 0

Topological Properties
Globularity: 0.116521	Sterimol/B1: 3.58646	Sterimol/B2: 3.95217	Sterimol/B3: 3.99251
Sterimol/B4: 6.12258	Sterimol/L: 14.2214

Surface and Volume Properties
Accessible surface: 481.894	Positive charged surface: 356.352	Negative charged surface: 125.542	Volume: 269.625
Hydrophobic surface: 384.681	Hydrophilic surface: 97.213

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.