MMsINC Database Search


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MMsINC code: MMs00086493

Type: Tautomer
Formula: C₁₇H₂₈N₂+2

SMILES:

[NH2+](C1CCCC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H26N2/c1-2-6-15(7-3-1)14-19-12-10-17(11-13-19)18-16-8-4-5-9-16/h1-3,6-7,16-18H,4-5,8-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7508 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -2.48279	SlogP: 1.0063	Reactive groups: 0

Topological Properties
Globularity: 0.0899585	Sterimol/B1: 2.34147	Sterimol/B2: 3.59762	Sterimol/B3: 3.94059
Sterimol/B4: 6.37897	Sterimol/L: 15.7907

Surface and Volume Properties
Accessible surface: 535.362	Positive charged surface: 412.392	Negative charged surface: 122.971	Volume: 296.125
Hydrophobic surface: 504.162	Hydrophilic surface: 31.2

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

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Parent related molecule:

MMs00086492
ASINEX-ZINC00182009