MMsINC Database Search


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MMsINC code: MMs02909756

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[n+]12c(n(cc1-c1ccccc1)-c1ccc(cc1)C)CCCCC2

InChI:

InChI=1/C21H23N2/c1-17-11-13-19(14-12-17)23-16-20(18-8-4-2-5-9-18)22-15-7-3-6-10-21(22)23/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.231 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -5.06669	SlogP: 4.73299	Reactive groups: 0

Topological Properties
Globularity: 0.0585963	Sterimol/B1: 3.20367	Sterimol/B2: 3.22419	Sterimol/B3: 4.52208
Sterimol/B4: 7.45569	Sterimol/L: 16.0546

Surface and Volume Properties
Accessible surface: 566.96	Positive charged surface: 372.979	Negative charged surface: 193.981	Volume: 321.875
Hydrophobic surface: 539.561	Hydrophilic surface: 27.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.