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MMsINC code: MMs02307163

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

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

InChI:

InChI=1/C13H21NO/c1-3-14(4-2)10-13(11-15)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.478 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.61985	SlogP: 0.6872	Reactive groups: 0

Topological Properties
Globularity: 0.149379	Sterimol/B1: 2.90268	Sterimol/B2: 2.96885	Sterimol/B3: 4.15341
Sterimol/B4: 5.69482	Sterimol/L: 13.4063

Surface and Volume Properties
Accessible surface: 462.471	Positive charged surface: 334.246	Negative charged surface: 128.225	Volume: 237.75
Hydrophobic surface: 374.904	Hydrophilic surface: 87.567

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:

MMs02307162
NCID-ZINC01671186