MMsINC Database Search


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MMsINC code: MMs02403833

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1ccc(N(C/C(=N/O)/CN2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C19H19N3O4/c1-21(14-7-9-15(26-2)10-8-14)11-13(20-25)12-22-18(23)16-5-3-4-6-17(16)19(22)24/h3-10,25H,11-12H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.194 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.85343	SlogP: 2.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0986552	Sterimol/B1: 2.23087	Sterimol/B2: 2.97565	Sterimol/B3: 4.82861
Sterimol/B4: 8.6524	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 606.118	Positive charged surface: 410.196	Negative charged surface: 195.922	Volume: 329.625
Hydrophobic surface: 471.876	Hydrophilic surface: 134.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.