MMsINC Database Search


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MMsINC code: MMs02639459

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCCCCCC1

InChI:

InChI=1/C14H20N2O2/c17-16(18)14-8-6-13(7-9-14)12-15-10-4-2-1-3-5-11-15/h6-9H,1-5,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8183 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.49331	SlogP: 2.2102	Reactive groups: 0

Topological Properties
Globularity: 0.19091	Sterimol/B1: 2.83905	Sterimol/B2: 3.79866	Sterimol/B3: 4.1473
Sterimol/B4: 5.62071	Sterimol/L: 13.3719

Surface and Volume Properties
Accessible surface: 469.486	Positive charged surface: 307.741	Negative charged surface: 161.745	Volume: 255.25
Hydrophobic surface: 373.936	Hydrophilic surface: 95.55

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

MMs02639458
PUBCHEM-ZINC00207030