MMsINC Database Search


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MMsINC code: MMs02308474

Type: Neutral
Formula: C₁₂H₁₈NO+

SMILES:

O=C(C)c1ccc([n+](c1)CCCC)C

InChI:

InChI=1/C12H18NO/c1-4-5-8-13-9-12(11(3)14)7-6-10(13)2/h6-7,9H,4-5,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4119 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.66622	SlogP: 2.55162	Reactive groups: 0

Topological Properties
Globularity: 0.0714473	Sterimol/B1: 2.18098	Sterimol/B2: 3.16011	Sterimol/B3: 4.0905
Sterimol/B4: 5.86216	Sterimol/L: 13.8429

Surface and Volume Properties
Accessible surface: 434.9	Positive charged surface: 298.386	Negative charged surface: 136.514	Volume: 212.625
Hydrophobic surface: 346.629	Hydrophilic surface: 88.271

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.