MMsINC Database Search


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MMsINC code: MMs00810975

Type: Ionized
Formula: C₁₄H₂₁N₂O₄+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H20N2O4/c1-11-9-15(10-12(2)20-11)7-8-19-14-6-4-3-5-13(14)16(17)18/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1384 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -3.04489	SlogP: 0.6657	Reactive groups: 0

Topological Properties
Globularity: 0.167731	Sterimol/B1: 2.34665	Sterimol/B2: 2.7662	Sterimol/B3: 5.76739
Sterimol/B4: 6.61676	Sterimol/L: 13.8869

Surface and Volume Properties
Accessible surface: 493.997	Positive charged surface: 334.877	Negative charged surface: 159.12	Volume: 270.5
Hydrophobic surface: 380.947	Hydrophilic surface: 113.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00810974
CHEMBRIDGE-ZINC04913459