MMsINC Database Search


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MMsINC code: MMs02276350

Type: Neutral
Formula: C₁₆H₂₈N+

SMILES:

[NH+](Cc1ccccc1)(CCCCC)CCCC

InChI:

InChI=1/C16H27N/c1-3-5-10-14-17(13-6-4-2)15-16-11-8-7-9-12-16/h7-9,11-12H,3-6,10,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4704 kcal/mol

Physical Properties
Molecular Weight: 234.407 g/mol	logS: -3.83556	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.0766826	Sterimol/B1: 3.0042	Sterimol/B2: 3.4456	Sterimol/B3: 4.33026
Sterimol/B4: 7.54259	Sterimol/L: 15.9863

Surface and Volume Properties
Accessible surface: 549.978	Positive charged surface: 406.511	Negative charged surface: 143.468	Volume: 286.625
Hydrophobic surface: 486.737	Hydrophilic surface: 63.241

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

MMs02276351
NCID-ZINC01631377