MMsINC Database Search


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MMsINC code: MMs02249336

Type: Neutral
Formula: C₂₀H₁₈N+

SMILES:

[n+]1(c2c(ccc1\C=C\C=C\c1ccccc1)cccc2)C

InChI:

InChI=1/C20H18N/c1-21-19(16-15-18-12-6-8-14-20(18)21)13-7-5-11-17-9-3-2-4-10-17/h2-16H,1H3/q+1/b11-5+,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.951 kcal/mol

Physical Properties
Molecular Weight: 272.371 g/mol	logS: -5.37596	SlogP: 4.7501	Reactive groups: 0

Topological Properties
Globularity: 0.00266772	Sterimol/B1: 2.048	Sterimol/B2: 2.41293	Sterimol/B3: 2.52842
Sterimol/B4: 6.70491	Sterimol/L: 18.6837

Surface and Volume Properties
Accessible surface: 539.863	Positive charged surface: 300.369	Negative charged surface: 234.487	Volume: 291
Hydrophobic surface: 507.529	Hydrophilic surface: 32.334

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.