MMsINC Database Search


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MMsINC code: MMs02340202

Type: Neutral
Formula: C₂₁H₁₄N+

SMILES:

[n+]12c3c(ccc1cc1c4c(ccc1c2)cccc4)cccc3

InChI:

InChI=1/C21H14N/c1-3-7-19-15(5-1)9-10-17-14-22-18(13-20(17)19)12-11-16-6-2-4-8-21(16)22/h1-14H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.998 kcal/mol

Physical Properties
Molecular Weight: 280.35 g/mol	logS: -7.0325	SlogP: 4.8849	Reactive groups: 0

Topological Properties
Globularity: 1.58444e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10261	Sterimol/B3: 4.44932
Sterimol/B4: 5.13145	Sterimol/L: 16.2191

Surface and Volume Properties
Accessible surface: 503.748	Positive charged surface: 249.073	Negative charged surface: 226.997	Volume: 284.875
Hydrophobic surface: 477.128	Hydrophilic surface: 26.62

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: 0

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Ions/Tautomers related molecules: no related molecules available.