MMsINC Database Search


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MMsINC code: MMs02340204

Type: Neutral
Formula: C₁₉H₁₂N+

SMILES:

[n+]12c3-c4c(-c5c3c(cc1cccc2)ccc5)cccc4

InChI:

InChI=1/C19H12N/c1-2-9-17-15(8-1)16-10-5-6-13-12-14-7-3-4-11-20(14)19(17)18(13)16/h1-12H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.289 kcal/mol

Physical Properties
Molecular Weight: 254.312 g/mol	logS: -6.484	SlogP: 4.2259	Reactive groups: 0

Topological Properties
Globularity: 2.93608e-06	Sterimol/B1: 2.09901	Sterimol/B2: 2.10807	Sterimol/B3: 3.47753
Sterimol/B4: 7.96948	Sterimol/L: 12.9261

Surface and Volume Properties
Accessible surface: 460.32	Positive charged surface: 235.503	Negative charged surface: 197.274	Volume: 255.875
Hydrophobic surface: 431.771	Hydrophilic surface: 28.549

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.