MMsINC Database Search


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MMsINC code: MMs03063264

Type: Ionized
Formula: C₁₆H₂₆N+

SMILES:

[NH2+]1CCCCCC1CCCCc1ccccc1

InChI:

InChI=1/C16H25N/c1-3-9-15(10-4-1)11-6-7-13-16-12-5-2-8-14-17-16/h1,3-4,9-10,16-17H,2,5-8,11-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9173 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -3.35059	SlogP: 2.90537	Reactive groups: 0

Topological Properties
Globularity: 0.0538353	Sterimol/B1: 2.74093	Sterimol/B2: 3.81428	Sterimol/B3: 4.04093
Sterimol/B4: 4.04382	Sterimol/L: 17.0727

Surface and Volume Properties
Accessible surface: 525.811	Positive charged surface: 397.544	Negative charged surface: 128.267	Volume: 273.375
Hydrophobic surface: 498.32	Hydrophilic surface: 27.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03063263
PUBCHEM-ZINC03734981