MMsINC Database Search


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MMsINC code: MMs00251527

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1CCOc2c1cc1C=C(CN(Cc3cccnc3)C(=O)C)C(=O)Nc1c2

InChI:

InChI=1/C20H19N3O4/c1-13(24)23(11-14-3-2-4-21-10-14)12-16-7-15-8-18-19(27-6-5-26-18)9-17(15)22-20(16)25/h2-4,7-10H,5-6,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4993 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.05808	SlogP: 2.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0502596	Sterimol/B1: 2.41648	Sterimol/B2: 2.45361	Sterimol/B3: 4.46538
Sterimol/B4: 8.35558	Sterimol/L: 17.7783

Surface and Volume Properties
Accessible surface: 590.615	Positive charged surface: 418.257	Negative charged surface: 172.358	Volume: 335.75
Hydrophobic surface: 472.857	Hydrophilic surface: 117.758

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.