MMsINC Database Search


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MMsINC code: MMs00260209

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O(\N=C(/c1ccccc1)\c1ccncc1)CC[NH+](C)C

InChI:

InChI=1/C16H19N3O/c1-19(2)12-13-20-18-16(14-6-4-3-5-7-14)15-8-10-17-11-9-15/h3-11H,12-13H2,1-2H3/p+1/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5165 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.3006	SlogP: 0.9951	Reactive groups: 0

Topological Properties
Globularity: 0.125377	Sterimol/B1: 3.67514	Sterimol/B2: 3.8818	Sterimol/B3: 5.28869
Sterimol/B4: 5.78926	Sterimol/L: 14.3347

Surface and Volume Properties
Accessible surface: 537.93	Positive charged surface: 432.629	Negative charged surface: 105.301	Volume: 287.875
Hydrophobic surface: 467.334	Hydrophilic surface: 70.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00260208
ASINEX-ZINC01955014