MMsINC Database Search


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MMsINC code: MMs02208745

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

OC(C[NH2+]C(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H18N2O/c1-9(2)14-8-13(16)11-7-15-12-6-4-3-5-10(11)12/h3-7,9,13-16H,8H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5767 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.84277	SlogP: 1.2686	Reactive groups: 0

Topological Properties
Globularity: 0.0789903	Sterimol/B1: 3.04009	Sterimol/B2: 3.43799	Sterimol/B3: 3.98065
Sterimol/B4: 4.75326	Sterimol/L: 14.5853

Surface and Volume Properties
Accessible surface: 468.009	Positive charged surface: 317.665	Negative charged surface: 145.965	Volume: 234.5
Hydrophobic surface: 331.724	Hydrophilic surface: 136.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02208744
NANOSIN-ZINC04645039