MMsINC Database Search


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MMsINC code: MMs02299027

Type: Neutral
Formula: C₁₂H₂₂N+

SMILES:

[NH+]12C3C(CCCC3CCC1)CCC2

InChI:

InChI=1/C12H21N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h10-12H,1-9H2/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4348 kcal/mol

Physical Properties
Molecular Weight: 180.315 g/mol	logS: -1.78906	SlogP: 1.2438	Reactive groups: 0

Topological Properties
Globularity: 0.25625	Sterimol/B1: 2.59988	Sterimol/B2: 3.07866	Sterimol/B3: 3.58479
Sterimol/B4: 5.93004	Sterimol/L: 9.78887

Surface and Volume Properties
Accessible surface: 378.279	Positive charged surface: 336.131	Negative charged surface: 42.1473	Volume: 204.875
Hydrophobic surface: 355.237	Hydrophilic surface: 23.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs02299028
NCID-ZINC01662180