MMsINC Database Search


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MMsINC code: MMs00291490

Type: Ionized
Formula: C₁₇H₁₉N₄O₄+

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H18N4O4/c22-20(23)15-6-7-16(17(12-15)21(24)25)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.661 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.68299	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0839537	Sterimol/B1: 2.79591	Sterimol/B2: 3.6097	Sterimol/B3: 4.33971
Sterimol/B4: 6.08134	Sterimol/L: 17.6528

Surface and Volume Properties
Accessible surface: 567.505	Positive charged surface: 310.394	Negative charged surface: 257.111	Volume: 317.25
Hydrophobic surface: 393.81	Hydrophilic surface: 173.695

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

MMs00291489
ASINEX-ZINC03880363