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MMsINC code: MMs03831688

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

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

InChI:

InChI=1/C15H25NO/c1-4-5-9-12-16(3)13(2)15(17)14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,4-5,9,12H2,1-3H3/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6426 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.91603	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.082467	Sterimol/B1: 2.47383	Sterimol/B2: 3.35944	Sterimol/B3: 3.41277
Sterimol/B4: 6.58293	Sterimol/L: 16.1825

Surface and Volume Properties
Accessible surface: 523.889	Positive charged surface: 392.378	Negative charged surface: 131.511	Volume: 275.625
Hydrophobic surface: 436.103	Hydrophilic surface: 87.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03831687
PUBCHEM-ZINC06635209