MMsINC Database Search


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MMsINC code: MMs00819982

Type: Ionized
Formula: C₁₄H₁₉N₂O₃+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c1-3-9-15(10-4-2)11-12-19-14-7-5-13(6-8-14)16(17)18/h3-8H,1-2,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7473 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.09145	SlogP: 1.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0738854	Sterimol/B1: 2.34242	Sterimol/B2: 3.44235	Sterimol/B3: 3.77626
Sterimol/B4: 6.93595	Sterimol/L: 15.8497

Surface and Volume Properties
Accessible surface: 513.653	Positive charged surface: 293.291	Negative charged surface: 220.362	Volume: 269.75
Hydrophobic surface: 323.426	Hydrophilic surface: 190.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00819981
CHEMBRIDGE-ZINC04986324