MMsINC Database Search


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MMsINC code: MMs00643964

Type: Tautomer
Formula: C₁₆H₂₈N₂+2

SMILES:

[NH+](CCc1ccccc1)(C)C1CC[NH+](CC1)CC

InChI:

InChI=1/C16H26N2/c1-3-18-13-10-16(11-14-18)17(2)12-9-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5061 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.0465	SlogP: -0.18903	Reactive groups: 0

Topological Properties
Globularity: 0.0515046	Sterimol/B1: 2.94279	Sterimol/B2: 2.96521	Sterimol/B3: 3.49393
Sterimol/B4: 6.74329	Sterimol/L: 16.397

Surface and Volume Properties
Accessible surface: 539.242	Positive charged surface: 418.348	Negative charged surface: 120.894	Volume: 289.75
Hydrophobic surface: 466.489	Hydrophilic surface: 72.753

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:

MMs00643963
CHEMBRIDGE-ZINC00756983