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MMsINC code: MMs02863991

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

[NH+](CC(CC)c1ccccc1)(C)C

InChI:

InChI=1/C12H19N/c1-4-11(10-13(2)3)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3324 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.0104	SlogP: 1.3247	Reactive groups: 0

Topological Properties
Globularity: 0.219642	Sterimol/B1: 2.40591	Sterimol/B2: 3.42657	Sterimol/B3: 3.90686
Sterimol/B4: 6.61974	Sterimol/L: 12.373

Surface and Volume Properties
Accessible surface: 429.014	Positive charged surface: 331.746	Negative charged surface: 97.2677	Volume: 214.5
Hydrophobic surface: 355.87	Hydrophilic surface: 73.144

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:

MMs02863990
PUBCHEM-ZINC02043282