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MMsINC code: MMs01644751

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

o1cccc1C(N(C)C)CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C

InChI:

InChI=1/C17H22N4O4/c1-19(2)14-8-7-12(21(23)24)10-13(14)17(22)18-11-15(20(3)4)16-6-5-9-25-16/h5-10,15H,11H2,1-4H3,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.638 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.66601	SlogP: 2.382	Reactive groups: 0

Topological Properties
Globularity: 0.0807183	Sterimol/B1: 2.60131	Sterimol/B2: 2.79188	Sterimol/B3: 5.33881
Sterimol/B4: 8.4576	Sterimol/L: 15.207

Surface and Volume Properties
Accessible surface: 604.429	Positive charged surface: 407.178	Negative charged surface: 197.251	Volume: 329.125
Hydrophobic surface: 495.164	Hydrophilic surface: 109.265

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

MMs01644752
ENAMINE-ZINC05898618