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MMsINC code: MMs02841165

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(C([NH2+]CCC)C)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h4-8,10,12-14H,3,9H2,1-2H3/p+1/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.969 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.75464	SlogP: 1.1774	Reactive groups: 0

Topological Properties
Globularity: 0.0853657	Sterimol/B1: 2.96953	Sterimol/B2: 3.62443	Sterimol/B3: 3.72551
Sterimol/B4: 4.16999	Sterimol/L: 15.1261

Surface and Volume Properties
Accessible surface: 444.58	Positive charged surface: 314.783	Negative charged surface: 129.797	Volume: 221.5
Hydrophobic surface: 355.303	Hydrophilic surface: 89.277

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:

MMs02841164
PUBCHEM-ZINC01998720