MMsINC Database Search


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MMsINC code: MMs00442462

Type: Ionized
Formula: C₁₀H₁₇N₂O+

SMILES:

O(CC[NH+](C)C)c1ccccc1N

InChI:

InChI=1/C10H16N2O/c1-12(2)7-8-13-10-6-4-3-5-9(10)11/h3-6H,7-8,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6396 kcal/mol

Physical Properties
Molecular Weight: 181.259 g/mol	logS: -1.02964	SlogP: -0.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0933423	Sterimol/B1: 2.26005	Sterimol/B2: 3.20228	Sterimol/B3: 4.77707
Sterimol/B4: 5.12549	Sterimol/L: 12.8269

Surface and Volume Properties
Accessible surface: 415.879	Positive charged surface: 336.637	Negative charged surface: 79.2426	Volume: 198.75
Hydrophobic surface: 312.029	Hydrophilic surface: 103.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00442461
ASINEX-ZINC06678078