MMsINC Database Search


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MMsINC code: MMs01045618

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1ccc(NC(=O)CN2C=CN(Cc3ccccc3)C(=O)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.176 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.72657	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0437798	Sterimol/B1: 2.8808	Sterimol/B2: 3.43696	Sterimol/B3: 4.5225
Sterimol/B4: 4.89706	Sterimol/L: 21.056

Surface and Volume Properties
Accessible surface: 632.305	Positive charged surface: 390.231	Negative charged surface: 242.074	Volume: 343.375
Hydrophobic surface: 501.36	Hydrophilic surface: 130.945

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.