MMsINC Database Search


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MMsINC code: MMs00085853

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H14N2/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2903 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -2.84699	SlogP: 3.522	Reactive groups: 0

Topological Properties
Globularity: 0.00288667	Sterimol/B1: 2.10276	Sterimol/B2: 2.51317	Sterimol/B3: 3.76792
Sterimol/B4: 5.09589	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 491.186	Positive charged surface: 313.242	Negative charged surface: 172.138	Volume: 247.75
Hydrophobic surface: 383.626	Hydrophilic surface: 107.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.