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MMsINC code: MMs01617356

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O=C(N(CCCC)C)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C17H25N3O3/c1-3-4-10-18(2)17(21)14-8-9-15(16(13-14)20(22)23)19-11-6-5-7-12-19/h8-9,13H,3-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.833 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -3.94101	SlogP: 3.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0529322	Sterimol/B1: 2.96227	Sterimol/B2: 4.4744	Sterimol/B3: 4.65187
Sterimol/B4: 5.07523	Sterimol/L: 18.5891

Surface and Volume Properties
Accessible surface: 580.41	Positive charged surface: 411.448	Negative charged surface: 168.962	Volume: 314.5
Hydrophobic surface: 453.643	Hydrophilic surface: 126.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.