MMsINC Database Search


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MMsINC code: MMs00739121

Type: Ionized
Formula: C₁₄H₂₃N₂O₄+

SMILES:

O(CCCCCC[NH2+]CCO)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H22N2O4/c17-11-10-15-9-5-1-2-6-12-20-14-8-4-3-7-13(14)16(18)19/h3-4,7-8,15,17H,1-2,5-6,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5898 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.57258	SlogP: 1.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0174973	Sterimol/B1: 2.25522	Sterimol/B2: 3.2731	Sterimol/B3: 3.47451
Sterimol/B4: 5.66313	Sterimol/L: 19.6987

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 404.045	Negative charged surface: 176.547	Volume: 282.875
Hydrophobic surface: 423.276	Hydrophilic surface: 157.316

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

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Parent related molecule:

MMs00739120
CHEMBRIDGE-ZINC02901452