MMsINC Database Search


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MMsINC code: MMs02203441

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1OCCCC

InChI:

InChI=1/C14H20N2O4/c1-2-3-8-20-14-11-12(16(17)18)4-5-13(14)15-6-9-19-10-7-15/h4-5,11H,2-3,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.837 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -3.48858	SlogP: 2.6103	Reactive groups: 0

Topological Properties
Globularity: 0.0906676	Sterimol/B1: 3.08489	Sterimol/B2: 3.57095	Sterimol/B3: 3.58273
Sterimol/B4: 8.95058	Sterimol/L: 13.4699

Surface and Volume Properties
Accessible surface: 534.147	Positive charged surface: 372.309	Negative charged surface: 161.838	Volume: 269.75
Hydrophobic surface: 404.152	Hydrophilic surface: 129.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.