MMsINC Database Search


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MMsINC code: MMs03236267

Type: Neutral
Formula: C₂₂H₃₂N+

SMILES:

[n+]1(ccc(cc1)C(CCCC)CCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C22H32N/c1-4-6-8-21(9-7-5-2)22-14-16-23(17-15-22)18-20-12-10-19(3)11-13-20/h10-17,21H,4-9,18H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1728 kcal/mol

Physical Properties
Molecular Weight: 310.505 g/mol	logS: -6.83386	SlogP: 6.06122	Reactive groups: 0

Topological Properties
Globularity: 0.0742089	Sterimol/B1: 3.60627	Sterimol/B2: 4.21492	Sterimol/B3: 4.25512
Sterimol/B4: 7.48794	Sterimol/L: 18.8541

Surface and Volume Properties
Accessible surface: 658.05	Positive charged surface: 488.065	Negative charged surface: 169.985	Volume: 362.625
Hydrophobic surface: 582.034	Hydrophilic surface: 76.016

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.