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MMsINC code: MMs03185587

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OCCC1N(CCCC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H20N2O3/c17-9-7-13-5-1-2-8-15(13)11-12-4-3-6-14(10-12)16(18)19/h3-4,6,10,13,17H,1-2,5,7-9,11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3617 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.79994	SlogP: 2.5981	Reactive groups: 0

Topological Properties
Globularity: 0.105312	Sterimol/B1: 2.27416	Sterimol/B2: 2.60595	Sterimol/B3: 4.83294
Sterimol/B4: 6.84638	Sterimol/L: 14.6067

Surface and Volume Properties
Accessible surface: 491.747	Positive charged surface: 309.371	Negative charged surface: 182.376	Volume: 255.75
Hydrophobic surface: 352.349	Hydrophilic surface: 139.398

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

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

MMs03185588
PUBCHEM-ZINC04948700