MMsINC Database Search


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MMsINC code: MMs00366805

Type: Ionized
Formula: C₂₀H₁₉N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H18N2O4/c23-17(12-22-8-10-26-11-9-22)21-16-7-3-6-15-18(16)20(25)14-5-2-1-4-13(14)19(15)24/h1-7H,8-12H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.569 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.25207	SlogP: 0.3156	Reactive groups: 0

Topological Properties
Globularity: 0.0338816	Sterimol/B1: 3.44635	Sterimol/B2: 3.69575	Sterimol/B3: 3.72214
Sterimol/B4: 8.26167	Sterimol/L: 17.3139

Surface and Volume Properties
Accessible surface: 586.321	Positive charged surface: 396.012	Negative charged surface: 190.309	Volume: 327.75
Hydrophobic surface: 459.535	Hydrophilic surface: 126.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00366804
ASINEX-ZINC04728993