MMsINC Database Search


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MMsINC code: MMs03253296

Type: Ionized
Formula: C₁₂H₂₄N+

SMILES:

[NH+](C)(C)C1CCCCC1C=C(C)C

InChI:

InChI=1/C12H23N/c1-10(2)9-11-7-5-6-8-12(11)13(3)4/h9,11-12H,5-8H2,1-4H3/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9789 kcal/mol

Physical Properties
Molecular Weight: 182.331 g/mol	logS: -1.96037	SlogP: 1.6559	Reactive groups: 0

Topological Properties
Globularity: 0.256999	Sterimol/B1: 2.11343	Sterimol/B2: 4.415	Sterimol/B3: 4.94411
Sterimol/B4: 5.5044	Sterimol/L: 11.3946

Surface and Volume Properties
Accessible surface: 426.007	Positive charged surface: 361.614	Negative charged surface: 64.3933	Volume: 224.75
Hydrophobic surface: 382.564	Hydrophilic surface: 43.443

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:

MMs03253295
PUBCHEM-ZINC05382925