MMsINC Database Search


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MMsINC code: MMs02984520

Type: Neutral
Formula: C₁₃H₁₅N₂O+

SMILES:

O(CC[n+]1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C13H15N2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h1-9H,10-11,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5074 kcal/mol

Physical Properties
Molecular Weight: 215.276 g/mol	logS: -1.56196	SlogP: 1.9017	Reactive groups: 0

Topological Properties
Globularity: 0.0613957	Sterimol/B1: 2.83269	Sterimol/B2: 3.62264	Sterimol/B3: 3.62288
Sterimol/B4: 5.06469	Sterimol/L: 15.2259

Surface and Volume Properties
Accessible surface: 463.06	Positive charged surface: 318.61	Negative charged surface: 144.449	Volume: 223.875
Hydrophobic surface: 360.905	Hydrophilic surface: 102.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.