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MMsINC code: MMs00062888

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[nH+]1c2c([nH]c1CCc1ccccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.662 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -3.47641	SlogP: 2.76714	Reactive groups: 0

Topological Properties
Globularity: 0.0185614	Sterimol/B1: 2.58584	Sterimol/B2: 2.90124	Sterimol/B3: 4.00974
Sterimol/B4: 4.01777	Sterimol/L: 15.9366

Surface and Volume Properties
Accessible surface: 484.875	Positive charged surface: 303.683	Negative charged surface: 181.192	Volume: 234.5
Hydrophobic surface: 413.614	Hydrophilic surface: 71.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00062889
ASINEX-ZINC00041858