MMsINC Database Search


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MMsINC code: MMs02232516

Type: Neutral
Formula: C₁₆H₂₄NO+

SMILES:

O=C(\C=C\c1ccccc1)CC[N+](CC)(CC)C

InChI:

InChI=1/C16H24NO/c1-4-17(3,5-2)14-13-16(18)12-11-15-9-7-6-8-10-15/h6-12H,4-5,13-14H2,1-3H3/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.026 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.49946	SlogP: 3.1454	Reactive groups: 1

Topological Properties
Globularity: 0.0623954	Sterimol/B1: 2.4423	Sterimol/B2: 3.49773	Sterimol/B3: 4.35278
Sterimol/B4: 5.95905	Sterimol/L: 17.2016

Surface and Volume Properties
Accessible surface: 518.231	Positive charged surface: 338.189	Negative charged surface: 180.042	Volume: 275.875
Hydrophobic surface: 419.344	Hydrophilic surface: 98.887

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.