MMsINC Database Search


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MMsINC code: MMs00526961

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(CC)c1ccc(cc1)-c1c2c(nc(c1)C(OC)=O)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H19N3O5/c1-5-27-12-8-6-11(7-9-12)13-10-14(18(24)26-4)20-16-15(13)17(23)22(3)19(25)21(16)2/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8793 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.11766	SlogP: 2.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0322712	Sterimol/B1: 2.75041	Sterimol/B2: 3.65109	Sterimol/B3: 4.79927
Sterimol/B4: 7.48705	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 628.561	Positive charged surface: 472.37	Negative charged surface: 151.305	Volume: 337
Hydrophobic surface: 483.752	Hydrophilic surface: 144.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.