MMsINC Database Search


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MMsINC code: MMs02641266

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

O1CC[NH+](CC1)CCC(C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-13(14-5-3-2-4-6-14)7-8-15-9-11-16-12-10-15/h2-6,13H,7-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9782 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.30188	SlogP: 1.0953	Reactive groups: 0

Topological Properties
Globularity: 0.128645	Sterimol/B1: 2.18857	Sterimol/B2: 2.30194	Sterimol/B3: 5.5215
Sterimol/B4: 5.64388	Sterimol/L: 14.4444

Surface and Volume Properties
Accessible surface: 476.948	Positive charged surface: 365.47	Negative charged surface: 111.479	Volume: 249.375
Hydrophobic surface: 423.971	Hydrophilic surface: 52.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02641265
PUBCHEM-ZINC00217977