MMsINC Database Search


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MMsINC code: MMs02809605

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[n+]1(ccc(cc1)Cc1ccccc1)CCC

InChI:

InChI=1/C15H18N/c1-2-10-16-11-8-15(9-12-16)13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9533 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -2.64172	SlogP: 3.24127	Reactive groups: 0

Topological Properties
Globularity: 0.0832295	Sterimol/B1: 3.106	Sterimol/B2: 3.62018	Sterimol/B3: 3.62552
Sterimol/B4: 4.22898	Sterimol/L: 15.1644

Surface and Volume Properties
Accessible surface: 470.632	Positive charged surface: 332.022	Negative charged surface: 138.61	Volume: 239.125
Hydrophobic surface: 413.675	Hydrophilic surface: 56.957

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.