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MMsINC code: MMs02363286

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

OCCN(C(=O)Nc1cc([N+](=O)[O-])ccc1C)C1CCCCC1

InChI:

InChI=1/C16H23N3O4/c1-12-7-8-14(19(22)23)11-15(12)17-16(21)18(9-10-20)13-5-3-2-4-6-13/h7-8,11,13,20H,2-6,9-10H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9082 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.5415	SlogP: 3.06212	Reactive groups: 0

Topological Properties
Globularity: 0.145563	Sterimol/B1: 2.95784	Sterimol/B2: 3.51801	Sterimol/B3: 5.28709
Sterimol/B4: 7.8039	Sterimol/L: 13.7241

Surface and Volume Properties
Accessible surface: 556.897	Positive charged surface: 359.935	Negative charged surface: 196.962	Volume: 304
Hydrophobic surface: 427.734	Hydrophilic surface: 129.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.