MMsINC Database Search


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MMsINC code: MMs03061869

Type: Ionized
Formula: C₁₀H₂₂N+

SMILES:

[NH2+]1CCC(CC)C1C(C)(C)C

InChI:

InChI=1/C10H21N/c1-5-8-6-7-11-9(8)10(2,3)4/h8-9,11H,5-7H2,1-4H3/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5759 kcal/mol

Physical Properties
Molecular Weight: 156.293 g/mol	logS: -1.53498	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.255629	Sterimol/B1: 2.69789	Sterimol/B2: 3.42073	Sterimol/B3: 3.59749
Sterimol/B4: 5.91847	Sterimol/L: 10.7248

Surface and Volume Properties
Accessible surface: 378.9	Positive charged surface: 300.859	Negative charged surface: 78.0415	Volume: 193.875
Hydrophobic surface: 277.871	Hydrophilic surface: 101.029

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

search links for this molecule:

Parent related molecule:

MMs03061868
PUBCHEM-ZINC03733060