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MMsINC code: MMs01644752

Type: Ionized
Formula: C₁₇H₂₃N₄O₄+

SMILES:

o1cccc1C([NH+](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)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6882 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.64162	SlogP: 0.9649	Reactive groups: 0

Topological Properties
Globularity: 0.110079	Sterimol/B1: 2.36589	Sterimol/B2: 2.89869	Sterimol/B3: 5.71546
Sterimol/B4: 8.46148	Sterimol/L: 15.5382

Surface and Volume Properties
Accessible surface: 597.948	Positive charged surface: 400.905	Negative charged surface: 197.043	Volume: 333.625
Hydrophobic surface: 461.935	Hydrophilic surface: 136.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01644751
ENAMINE-ZINC05898618