MMsINC Database Search


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MMsINC code: MMs02307334

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[N+](Cc1ccccc1)(CC=C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.942 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.62218	SlogP: 2.7154	Reactive groups: 0

Topological Properties
Globularity: 0.120511	Sterimol/B1: 2.27923	Sterimol/B2: 2.77518	Sterimol/B3: 4.01935
Sterimol/B4: 4.76945	Sterimol/L: 12.9547

Surface and Volume Properties
Accessible surface: 398.61	Positive charged surface: 281.361	Negative charged surface: 117.249	Volume: 204.625
Hydrophobic surface: 315.788	Hydrophilic surface: 82.822

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.