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MMsINC code: MMs00092179

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc([N+](=O)[O-])ccc1)C1CCCCC1

InChI:

InChI=1/C17H21N3O4/c21-16-9-12(11-19(16)14-6-2-1-3-7-14)17(22)18-13-5-4-8-15(10-13)20(23)24/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.39 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.70216	SlogP: 2.7145	Reactive groups: 0

Topological Properties
Globularity: 0.051223	Sterimol/B1: 3.03264	Sterimol/B2: 3.04815	Sterimol/B3: 4.31208
Sterimol/B4: 6.24926	Sterimol/L: 17.6507

Surface and Volume Properties
Accessible surface: 578.824	Positive charged surface: 356.885	Negative charged surface: 221.939	Volume: 304.375
Hydrophobic surface: 432.445	Hydrophilic surface: 146.379

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: no related molecules available.