MMsINC Database Search


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MMsINC code: MMs00396032

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3/p+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4523 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.56413	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.103634	Sterimol/B1: 1.969	Sterimol/B2: 3.27172	Sterimol/B3: 5.03181
Sterimol/B4: 5.20832	Sterimol/L: 15.1859

Surface and Volume Properties
Accessible surface: 490.956	Positive charged surface: 311.161	Negative charged surface: 179.795	Volume: 255
Hydrophobic surface: 375.908	Hydrophilic surface: 115.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00396031
ASINEX-ZINC04891693