MMsINC Database Search


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MMsINC code: MMs00361617

Type: Ionized
Formula: C₁₅H₂₂N₃O₅+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H21N3O5/c1-22-14-4-3-12(11-13(14)18(20)21)15(19)16-5-2-6-17-7-9-23-10-8-17/h3-4,11H,2,5-10H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9507 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -2.73837	SlogP: -0.3616	Reactive groups: 0

Topological Properties
Globularity: 0.0679118	Sterimol/B1: 2.28333	Sterimol/B2: 3.88604	Sterimol/B3: 4.6799
Sterimol/B4: 6.56396	Sterimol/L: 18.6708

Surface and Volume Properties
Accessible surface: 596.433	Positive charged surface: 428.672	Negative charged surface: 167.761	Volume: 304.625
Hydrophobic surface: 425.939	Hydrophilic surface: 170.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00361616
ASINEX-ZINC04699349