MMsINC Database Search


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MMsINC code: MMs02370794

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

Oc1ccccc1CNCC[NH2+]Cc1ccccc1O

InChI:

InChI=1/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.754 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -1.91193	SlogP: 1.4838	Reactive groups: 0

Topological Properties
Globularity: 0.0368763	Sterimol/B1: 2.53723	Sterimol/B2: 3.12933	Sterimol/B3: 3.75226
Sterimol/B4: 4.24955	Sterimol/L: 18.7751

Surface and Volume Properties
Accessible surface: 556.859	Positive charged surface: 372.962	Negative charged surface: 183.898	Volume: 282.875
Hydrophobic surface: 454.484	Hydrophilic surface: 102.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02370793
NCID-ZINC01769302