MMsINC Database Search


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MMsINC code: MMs03020889

Type: Ionized
Formula: C₁₄H₂₄N+

SMILES:

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

InChI:

InChI=1/C14H23N/c1-12(2)10-14(11-15(3)4)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1779 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -3.04084	SlogP: 1.9608	Reactive groups: 0

Topological Properties
Globularity: 0.285504	Sterimol/B1: 2.41816	Sterimol/B2: 2.99396	Sterimol/B3: 4.95942
Sterimol/B4: 7.04451	Sterimol/L: 12.1705

Surface and Volume Properties
Accessible surface: 468.209	Positive charged surface: 360.213	Negative charged surface: 107.996	Volume: 251.25
Hydrophobic surface: 383.758	Hydrophilic surface: 84.451

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:

MMs03020888
PUBCHEM-ZINC03608304