MMsINC Database Search


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MMsINC code: MMs00407165

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

o1c(ccc1C[NH2+]C(CC)CO)-c1ccccc1

InChI:

InChI=1/C15H19NO2/c1-2-13(11-17)16-10-14-8-9-15(18-14)12-6-4-3-5-7-12/h3-9,13,16-17H,2,10-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9426 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.57418	SlogP: 2.0473	Reactive groups: 0

Topological Properties
Globularity: 0.108337	Sterimol/B1: 2.33559	Sterimol/B2: 4.83594	Sterimol/B3: 5.29643
Sterimol/B4: 5.87442	Sterimol/L: 14.2994

Surface and Volume Properties
Accessible surface: 509.286	Positive charged surface: 345.842	Negative charged surface: 163.444	Volume: 262.375
Hydrophobic surface: 439.002	Hydrophilic surface: 70.284

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:

MMs00407164
ASINEX-ZINC04942835