MMsINC Database Search


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MMsINC code: MMs03236972

Type: Neutral
Formula: C₂₁H₂₂N+

SMILES:

[n+]1(ccc(cc1-c1ccccc1)-c1ccccc1)CCCC

InChI:

InChI=1/C21H22N/c1-2-3-15-22-16-14-20(18-10-6-4-7-11-18)17-21(22)19-12-8-5-9-13-19/h4-14,16-17H,2-3,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.048 kcal/mol

Physical Properties
Molecular Weight: 288.414 g/mol	logS: -5.86212	SlogP: 5.3746	Reactive groups: 0

Topological Properties
Globularity: 0.0460747	Sterimol/B1: 2.43254	Sterimol/B2: 2.51407	Sterimol/B3: 4.48526
Sterimol/B4: 8.75797	Sterimol/L: 16.2764

Surface and Volume Properties
Accessible surface: 559.764	Positive charged surface: 327.069	Negative charged surface: 219.455	Volume: 314.375
Hydrophobic surface: 513.684	Hydrophilic surface: 46.08

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.