MMsINC Database Search


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MMsINC code: MMs00309515

Type: Tautomer
Formula: C₁₆H₂₆N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CCCC1

InChI:

InChI=1/C16H24N2/c1-2-6-15(7-3-1)14-17-10-12-18(13-11-17)16-8-4-5-9-16/h1-3,6-7,16H,4-5,8-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9501 kcal/mol

Physical Properties
Molecular Weight: 246.398 g/mol	logS: -2.2102	SlogP: 0.179	Reactive groups: 0

Topological Properties
Globularity: 0.120753	Sterimol/B1: 2.26896	Sterimol/B2: 3.53969	Sterimol/B3: 4.14051
Sterimol/B4: 6.15302	Sterimol/L: 14.6465

Surface and Volume Properties
Accessible surface: 511.321	Positive charged surface: 398.32	Negative charged surface: 113.001	Volume: 279.5
Hydrophobic surface: 470.182	Hydrophilic surface: 41.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00309514
ASINEX-ZINC04133923