MMsINC Database Search


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MMsINC code: MMs01732826

Type: Tautomer
Formula: C₁₇H₃₀N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H27N3/c1-18-11-13-20(14-12-18)17-7-9-19(10-8-17)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.412 kcal/mol

Physical Properties
Molecular Weight: 276.448 g/mol	logS: -1.68016	SlogP: -2.0865	Reactive groups: 0

Topological Properties
Globularity: 0.0957388	Sterimol/B1: 3.22754	Sterimol/B2: 3.51547	Sterimol/B3: 3.7947
Sterimol/B4: 5.63912	Sterimol/L: 16.3437

Surface and Volume Properties
Accessible surface: 555.066	Positive charged surface: 465.723	Negative charged surface: 89.3433	Volume: 312.125
Hydrophobic surface: 473.524	Hydrophilic surface: 81.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs01732825
IBS-ZINC00221466