MMsINC Database Search


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MMsINC code: MMs01022290

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H19N3O4/c1-2-29-22(28)15-9-11-16(12-10-15)23-20(26)14-25-18-7-4-3-6-17(18)24-13-5-8-19(24)21(25)27/h3-13H,2,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0264 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -4.62276	SlogP: 3.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0683212	Sterimol/B1: 2.89971	Sterimol/B2: 5.1591	Sterimol/B3: 5.19705
Sterimol/B4: 5.68656	Sterimol/L: 19.7242

Surface and Volume Properties
Accessible surface: 662.618	Positive charged surface: 377.264	Negative charged surface: 285.353	Volume: 360.875
Hydrophobic surface: 502.123	Hydrophilic surface: 160.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.