MMsINC Database Search


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MMsINC code: MMs02848450

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

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

InChI:

InChI=1/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/q+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5047 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.63177	SlogP: 2.406	Reactive groups: 0

Topological Properties
Globularity: 0.0749695	Sterimol/B1: 2.4748	Sterimol/B2: 3.33148	Sterimol/B3: 3.70987
Sterimol/B4: 5.35245	Sterimol/L: 13.2584

Surface and Volume Properties
Accessible surface: 414.901	Positive charged surface: 311.902	Negative charged surface: 102.999	Volume: 207.25
Hydrophobic surface: 349.312	Hydrophilic surface: 65.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.