MMsINC Database Search


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MMsINC code: MMs00359446

Type: Tautomer
Formula: C₁₇H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(CC)CC)Cc1ccccc1C

InChI:

InChI=1/C17H28N2/c1-4-17(5-2)19-12-10-18(11-13-19)14-16-9-7-6-8-15(16)3/h6-9,17H,4-5,10-14H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.358 kcal/mol

Physical Properties
Molecular Weight: 262.441 g/mol	logS: -2.78616	SlogP: 0.73342	Reactive groups: 0

Topological Properties
Globularity: 0.146558	Sterimol/B1: 2.22214	Sterimol/B2: 2.8216	Sterimol/B3: 5.06451
Sterimol/B4: 6.90846	Sterimol/L: 14.3882

Surface and Volume Properties
Accessible surface: 547.719	Positive charged surface: 404.337	Negative charged surface: 143.382	Volume: 308.125
Hydrophobic surface: 481.648	Hydrophilic surface: 66.071

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:

MMs00359445
ASINEX-ZINC04681166