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MMsINC code: MMs01815778

Type: Ionized
Formula: C₁₄H₂₂N₃O₅+

SMILES:

O(C)c1cc(C(=O)NCCC[NH+](C)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H21N3O5/c1-16(2)7-5-6-15-14(18)10-8-12(21-3)13(22-4)9-11(10)17(19)20/h8-9H,5-7H2,1-4H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6905 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -2.49727	SlogP: -0.1236	Reactive groups: 0

Topological Properties
Globularity: 0.0455507	Sterimol/B1: 2.94788	Sterimol/B2: 4.28743	Sterimol/B3: 5.60668
Sterimol/B4: 5.885	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 594.849	Positive charged surface: 460.383	Negative charged surface: 134.465	Volume: 299.25
Hydrophobic surface: 409.431	Hydrophilic surface: 185.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01815777
IBS-ZINC02253163