MMsINC Database Search


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MMsINC code: MMs02247387

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2398 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.88559	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.10571	Sterimol/B1: 2.11068	Sterimol/B2: 2.5307	Sterimol/B3: 4.81973
Sterimol/B4: 6.77513	Sterimol/L: 13.485

Surface and Volume Properties
Accessible surface: 477.631	Positive charged surface: 339.491	Negative charged surface: 138.14	Volume: 241.25
Hydrophobic surface: 380.11	Hydrophilic surface: 97.521

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:

MMs02247386
NCID-ZINC01593058