MMsINC Database Search


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MMsINC code: MMs03524616

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[n+]1(ccc(cc1)-c1c(cccc1C)C)C

InChI:

InChI=1/C14H16N/c1-11-5-4-6-12(2)14(11)13-7-9-15(3)10-8-13/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3902 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.37058	SlogP: 3.15414	Reactive groups: 0

Topological Properties
Globularity: 0.0931941	Sterimol/B1: 2.31118	Sterimol/B2: 2.88979	Sterimol/B3: 3.65901
Sterimol/B4: 7.28009	Sterimol/L: 12.9876

Surface and Volume Properties
Accessible surface: 430.222	Positive charged surface: 315.002	Negative charged surface: 113.534	Volume: 218
Hydrophobic surface: 373.626	Hydrophilic surface: 56.596

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.