MMsINC Database Search


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MMsINC code: MMs02294905

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

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

InChI:

InChI=1/C13H21NO/c1-4-13(15,10-11-14(2)3)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.058 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.76015	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.12275	Sterimol/B1: 2.38275	Sterimol/B2: 3.00604	Sterimol/B3: 3.81353
Sterimol/B4: 6.87712	Sterimol/L: 13.4073

Surface and Volume Properties
Accessible surface: 464.008	Positive charged surface: 358.346	Negative charged surface: 105.662	Volume: 239.5
Hydrophobic surface: 364.524	Hydrophilic surface: 99.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02294904
NCID-ZINC01656388