MMsINC Database Search


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MMsINC code: MMs02321450

Type: Ionized
Formula: C₂₀H₁₉N₂O₄+

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(cccc2)c1C[NH+](C)C

InChI:

InChI=1/C20H18N2O4/c1-21(2)13-18-17-6-4-3-5-14(17)9-12-19(18)26-20(23)15-7-10-16(11-8-15)22(24)25/h3-12H,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0906 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -6.01411	SlogP: 2.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0914126	Sterimol/B1: 2.17021	Sterimol/B2: 3.5762	Sterimol/B3: 5.55836
Sterimol/B4: 7.45357	Sterimol/L: 17.6891

Surface and Volume Properties
Accessible surface: 591.029	Positive charged surface: 331.867	Negative charged surface: 249.872	Volume: 336.5
Hydrophobic surface: 435.399	Hydrophilic surface: 155.63

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:

MMs02321449
NCID-ZINC01688829