MMsINC Database Search


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MMsINC code: MMs03305438

Type: Ionized
Formula: C₁₄H₂₄N+

SMILES:

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

InChI:

InChI=1/C14H23N/c1-5-6-12-14(2,15(3)4)13-10-8-7-9-11-13/h7-11H,5-6,12H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2143 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -3.11857	SlogP: 2.548	Reactive groups: 0

Topological Properties
Globularity: 0.257106	Sterimol/B1: 3.56558	Sterimol/B2: 3.7032	Sterimol/B3: 4.68214
Sterimol/B4: 6.8268	Sterimol/L: 12.496

Surface and Volume Properties
Accessible surface: 458.643	Positive charged surface: 348.324	Negative charged surface: 110.319	Volume: 250.5
Hydrophobic surface: 380.454	Hydrophilic surface: 78.189

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:

MMs03305437
PUBCHEM-ZINC05554049