MMsINC Database Search


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MMsINC code: MMs01606354

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H19N3O5/c1-3-27-19(25)14-6-4-5-7-15(14)22-18(24)12-28-20(26)16-11-23-9-8-13(2)10-17(23)21-16/h4-11H,3,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.583 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.18614	SlogP: 2.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0286488	Sterimol/B1: 2.4601	Sterimol/B2: 2.52069	Sterimol/B3: 4.95308
Sterimol/B4: 8.06951	Sterimol/L: 21.35

Surface and Volume Properties
Accessible surface: 695.238	Positive charged surface: 423.583	Negative charged surface: 271.655	Volume: 353
Hydrophobic surface: 525.839	Hydrophilic surface: 169.399

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