MMsINC Database Search


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MMsINC code: MMs01820325

Type: Tautomer
Formula: C₁₆H₃₀N+

SMILES:

[NH2+](C/1CCCC\C\1=C\C(C)C)C1CCCCC1

InChI:

InChI=1/C16H29N/c1-13(2)12-14-8-6-7-11-16(14)17-15-9-4-3-5-10-15/h12-13,15-17H,3-11H2,1-2H3/p+1/b14-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.866 kcal/mol

Physical Properties
Molecular Weight: 236.423 g/mol	logS: -3.62041	SlogP: 3.4075	Reactive groups: 0

Topological Properties
Globularity: 0.164438	Sterimol/B1: 2.4214	Sterimol/B2: 2.6456	Sterimol/B3: 4.67919
Sterimol/B4: 8.32889	Sterimol/L: 12.5712

Surface and Volume Properties
Accessible surface: 513.341	Positive charged surface: 416.77	Negative charged surface: 96.5714	Volume: 280.25
Hydrophobic surface: 470.318	Hydrophilic surface: 43.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01820324
IBS-ZINC02271582