MMsINC Database Search


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MMsINC code: MMs00001579

Type: Neutral
Formula: C₁₀H₂₀N+

SMILES:

[NH2+]1CCCCC1C1CCCC1

InChI:

InChI=1/C10H19N/c1-2-6-9(5-1)10-7-3-4-8-11-10/h9-11H,1-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1899 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -1.74639	SlogP: 1.2925	Reactive groups: 0

Topological Properties
Globularity: 0.158695	Sterimol/B1: 2.44518	Sterimol/B2: 2.91759	Sterimol/B3: 4.05208
Sterimol/B4: 4.1723	Sterimol/L: 11.2038

Surface and Volume Properties
Accessible surface: 372.062	Positive charged surface: 321.316	Negative charged surface: 50.7455	Volume: 182.375
Hydrophobic surface: 344.82	Hydrophilic surface: 27.242

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

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Ions/Tautomers related molecules

MMs00001580
ACDBLOCKS-ZINC03734605