MMsINC Database Search


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MMsINC code: MMs02302609

Type: Neutral
Formula: C₁₂H₁₈NO+

SMILES:

O=C(CCCCC)C[n+]1ccccc1

InChI:

InChI=1/C12H18NO/c1-2-3-5-8-12(14)11-13-9-6-4-7-10-13/h4,6-7,9-10H,2-3,5,8,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7346 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -2.0825	SlogP: 2.3899	Reactive groups: 1

Topological Properties
Globularity: 0.0666081	Sterimol/B1: 2.71483	Sterimol/B2: 3.6128	Sterimol/B3: 3.63124
Sterimol/B4: 3.72588	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 456.037	Positive charged surface: 342.466	Negative charged surface: 113.571	Volume: 213.875
Hydrophobic surface: 377.871	Hydrophilic surface: 78.166

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.