MMsINC Database Search


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MMsINC code: MMs02619211

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[N+](C)(C)(C)C1CC1c1ccccc1

InChI:

InChI=1/C12H18N/c1-13(2,3)12-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/q+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.832 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.41259	SlogP: 2.2487	Reactive groups: 0

Topological Properties
Globularity: 0.296053	Sterimol/B1: 2.50025	Sterimol/B2: 3.83552	Sterimol/B3: 4.39213
Sterimol/B4: 5.0597	Sterimol/L: 10.8225

Surface and Volume Properties
Accessible surface: 375.68	Positive charged surface: 289.058	Negative charged surface: 86.6226	Volume: 200.25
Hydrophobic surface: 320.679	Hydrophilic surface: 55.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.