MMsINC Database Search


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MMsINC code: MMs00510585

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[n+]1(cc(C)c(cc1C)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7954 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.8966	SlogP: 3.15414	Reactive groups: 0

Topological Properties
Globularity: 0.0623055	Sterimol/B1: 2.27848	Sterimol/B2: 2.56533	Sterimol/B3: 3.19688
Sterimol/B4: 6.61051	Sterimol/L: 12.8815

Surface and Volume Properties
Accessible surface: 427.062	Positive charged surface: 292.106	Negative charged surface: 131.545	Volume: 220.125
Hydrophobic surface: 383.901	Hydrophilic surface: 43.161

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.