MMsINC Database Search


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MMsINC code: MMs00822728

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O(C(=O)C1[NH+](CCCC1)Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)14-8-3-4-9-16(14)11-12-6-5-7-13(10-12)17(19)20/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1789 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.5117	SlogP: 1.3617	Reactive groups: 0

Topological Properties
Globularity: 0.0969396	Sterimol/B1: 2.39147	Sterimol/B2: 2.96176	Sterimol/B3: 4.32693
Sterimol/B4: 7.63467	Sterimol/L: 15.9681

Surface and Volume Properties
Accessible surface: 542.416	Positive charged surface: 346.999	Negative charged surface: 195.417	Volume: 284.875
Hydrophobic surface: 407.216	Hydrophilic surface: 135.2

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

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:

MMs00822727
CHEMBRIDGE-ZINC04990312