MMsINC Database Search


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MMsINC code: MMs02931449

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[n+]1(ccccc1CCc1ccccc1)CCCC

InChI:

InChI=1/C17H22N/c1-2-3-14-18-15-8-7-11-17(18)13-12-16-9-5-4-6-10-16/h4-11,15H,2-3,12-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6006 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.05788	SlogP: 3.82574	Reactive groups: 0

Topological Properties
Globularity: 0.103887	Sterimol/B1: 2.35758	Sterimol/B2: 2.49536	Sterimol/B3: 4.18483
Sterimol/B4: 9.76282	Sterimol/L: 13.4472

Surface and Volume Properties
Accessible surface: 508.605	Positive charged surface: 333.254	Negative charged surface: 175.352	Volume: 273.625
Hydrophobic surface: 465.304	Hydrophilic surface: 43.301

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.