MMsINC Database Search


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MMsINC code: MMs00274254

Type: Ionized
Formula: C₁₂H₂₁N₂O+

SMILES:

O(C)c1ccccc1C[NH2+]CCN(C)C

InChI:

InChI=1/C12H20N2O/c1-14(2)9-8-13-10-11-6-4-5-7-12(11)15-3/h4-7,13H,8-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4699 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -1.04926	SlogP: 0.5866	Reactive groups: 0

Topological Properties
Globularity: 0.0729283	Sterimol/B1: 2.26791	Sterimol/B2: 4.39083	Sterimol/B3: 4.78449
Sterimol/B4: 4.82639	Sterimol/L: 14.7708

Surface and Volume Properties
Accessible surface: 478.886	Positive charged surface: 407.024	Negative charged surface: 71.8619	Volume: 236.25
Hydrophobic surface: 451.934	Hydrophilic surface: 26.952

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

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Parent related molecule:

MMs00274253
ASINEX-ZINC02518417