MMsINC Database Search


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MMsINC code: MMs00820340

Type: Ionized
Formula: C₁₄H₂₀N₃O₄+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O4/c1-2-21-14(18)16-9-7-15(8-10-16)11-12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8666 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.64162	SlogP: 0.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0677079	Sterimol/B1: 2.42709	Sterimol/B2: 3.497	Sterimol/B3: 3.71772
Sterimol/B4: 7.10745	Sterimol/L: 16.7102

Surface and Volume Properties
Accessible surface: 544.516	Positive charged surface: 363.022	Negative charged surface: 181.495	Volume: 282
Hydrophobic surface: 381.492	Hydrophilic surface: 163.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00820339
CHEMBRIDGE-ZINC04987381