MMsINC Database Search


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MMsINC code: MMs00187442

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C1N(CCC(=O)Nc2ccc(N(C(=O)C)C)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O4/c1-13(24)22(2)15-9-7-14(8-10-15)21-18(25)11-12-23-19(26)16-5-3-4-6-17(16)20(23)27/h3-10H,11-12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9631 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.91654	SlogP: 2.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0278079	Sterimol/B1: 2.25988	Sterimol/B2: 3.10146	Sterimol/B3: 4.69362
Sterimol/B4: 5.00882	Sterimol/L: 21.1379

Surface and Volume Properties
Accessible surface: 640.951	Positive charged surface: 391.681	Negative charged surface: 249.27	Volume: 341.375
Hydrophobic surface: 487.385	Hydrophilic surface: 153.566

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.