MMsINC Database Search


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MMsINC code: MMs01022280

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C22H19N3O4/c1-2-29-22(28)15-7-5-8-16(13-15)23-20(26)14-25-18-10-4-3-9-17(18)24-12-6-11-19(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)=97.2237 kcal/mol

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

Topological Properties
Globularity: 0.100445	Sterimol/B1: 3.74187	Sterimol/B2: 3.83752	Sterimol/B3: 5.49817
Sterimol/B4: 7.97537	Sterimol/L: 16.6506

Surface and Volume Properties
Accessible surface: 661.437	Positive charged surface: 371.813	Negative charged surface: 289.623	Volume: 362.5
Hydrophobic surface: 501.256	Hydrophilic surface: 160.181

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.