MMsINC Database Search


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MMsINC code: MMs02169743

Type: Neutral
Formula: C₁₆H₂₄N+

SMILES:

[NH2+](Cc1ccccc1)C1(CCCCC1)CC=C

InChI:

InChI=1/C16H23N/c1-2-11-16(12-7-4-8-13-16)17-14-15-9-5-3-6-10-15/h2-3,5-6,9-10,17H,1,4,7-8,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0771 kcal/mol

Physical Properties
Molecular Weight: 230.375 g/mol	logS: -3.26373	SlogP: 3.2954	Reactive groups: 0

Topological Properties
Globularity: 0.166236	Sterimol/B1: 2.19436	Sterimol/B2: 3.72443	Sterimol/B3: 3.87789
Sterimol/B4: 8.24179	Sterimol/L: 12.8758

Surface and Volume Properties
Accessible surface: 479.716	Positive charged surface: 328.18	Negative charged surface: 151.536	Volume: 268.375
Hydrophobic surface: 434.547	Hydrophilic surface: 45.169

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

MMs02169744
MAYBRIDGE-ZINC04344343