MMsINC Database Search


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MMsINC code: MMs03264928

Type: Neutral
Formula: C₂₀H₂₀N+

SMILES:

[n+]1(cccc(C)c1-c1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C20H20N/c1-16-9-6-7-13-19(16)20-17(2)10-8-14-21(20)15-18-11-4-3-5-12-18/h3-14H,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7652 kcal/mol

Physical Properties
Molecular Weight: 274.387 g/mol	logS: -4.79383	SlogP: 4.57264	Reactive groups: 0

Topological Properties
Globularity: 0.209192	Sterimol/B1: 2.22766	Sterimol/B2: 4.49908	Sterimol/B3: 6.03208
Sterimol/B4: 6.2918	Sterimol/L: 13.4292

Surface and Volume Properties
Accessible surface: 521.19	Positive charged surface: 317.586	Negative charged surface: 203.604	Volume: 296.125
Hydrophobic surface: 510.461	Hydrophilic surface: 10.729

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.