MMsINC Database Search


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MMsINC code: MMs00431635

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[n+]1(ccccc1\C=C\c1ccccc1C)C

InChI:

InChI=1/C15H16N/c1-13-7-3-4-8-14(13)10-11-15-9-5-6-12-16(15)2/h3-12H,1-2H3/q+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3135 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -2.87048	SlogP: 3.34912	Reactive groups: 0

Topological Properties
Globularity: 0.010031	Sterimol/B1: 2.22496	Sterimol/B2: 2.49466	Sterimol/B3: 2.51553
Sterimol/B4: 6.78036	Sterimol/L: 13.9406

Surface and Volume Properties
Accessible surface: 454.824	Positive charged surface: 286.669	Negative charged surface: 168.155	Volume: 233.625
Hydrophobic surface: 408.108	Hydrophilic surface: 46.716

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.