MMsINC Database Search


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MMsINC code: MMs00288120

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[N+](CC#Cc1ccc(cc1)C)(CC#C)(C)C

InChI:

InChI=1/C15H18N/c1-5-12-16(3,4)13-6-7-15-10-8-14(2)9-11-15/h1,8-11H,12-13H2,2-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7608 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.44676	SlogP: 2.05614	Reactive groups: 0

Topological Properties
Globularity: 0.0431137	Sterimol/B1: 3.19694	Sterimol/B2: 3.572	Sterimol/B3: 3.5766
Sterimol/B4: 4.62167	Sterimol/L: 15.9637

Surface and Volume Properties
Accessible surface: 486.578	Positive charged surface: 306.543	Negative charged surface: 180.035	Volume: 247.875
Hydrophobic surface: 417.65	Hydrophilic surface: 68.928

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.