MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00780897

Type: Ionized
Formula: C₂₀H₂₂N₃O₅+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H21N3O5/c24-20(12-16-3-1-2-4-17(16)23(25)26)22-9-7-21(8-10-22)13-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.518 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -4.02206	SlogP: 1.05967	Reactive groups: 0

Topological Properties
Globularity: 0.0792116	Sterimol/B1: 3.17408	Sterimol/B2: 4.48521	Sterimol/B3: 4.98165
Sterimol/B4: 5.13493	Sterimol/L: 19.5788

Surface and Volume Properties
Accessible surface: 628.675	Positive charged surface: 409.559	Negative charged surface: 219.116	Volume: 356.5
Hydrophobic surface: 472.748	Hydrophilic surface: 155.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00780896
CHEMBRIDGE-ZINC04725642