MMsINC Database Search


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MMsINC code: MMs00053314

Type: Neutral
Formula: C₁₈H₁₃N₂+

SMILES:

[n+]12c(nc(cc1)-c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C18H13N2/c1-2-8-15-14(6-1)7-5-9-16(15)17-11-13-20-12-4-3-10-18(20)19-17/h1-13H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8548 kcal/mol

Physical Properties
Molecular Weight: 257.316 g/mol	logS: -6.1546	SlogP: 3.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0502003	Sterimol/B1: 2.44498	Sterimol/B2: 2.57037	Sterimol/B3: 3.61052
Sterimol/B4: 7.02154	Sterimol/L: 14.33

Surface and Volume Properties
Accessible surface: 487.181	Positive charged surface: 280.64	Negative charged surface: 191.824	Volume: 259.75
Hydrophobic surface: 436.559	Hydrophilic surface: 50.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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.