MMsINC Database Search


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MMsINC code: MMs02356212

Type: Ionized
Formula: C₁₄H₂₂N₃O₄+

SMILES:

Oc1cc([N+](=O)[O-])ccc1C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C14H21N3O4/c1-3-16(4-2)9-5-8-15-14(19)12-7-6-11(17(20)21)10-13(12)18/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4002 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.68898	SlogP: 0.345	Reactive groups: 0

Topological Properties
Globularity: 0.0485707	Sterimol/B1: 2.17253	Sterimol/B2: 3.05373	Sterimol/B3: 5.12343
Sterimol/B4: 5.79099	Sterimol/L: 17.557

Surface and Volume Properties
Accessible surface: 566.92	Positive charged surface: 356.406	Negative charged surface: 210.514	Volume: 287
Hydrophobic surface: 351.094	Hydrophilic surface: 215.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02356211
NCID-ZINC01733838