MMsINC Database Search


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MMsINC code: MMs00364167

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(CC)c1ccc(N2C(=O)\C(=C\c3c4c(n(c3)C)cccc4)\C(=O)NC2=O)cc1

InChI:

InChI=1/C22H19N3O4/c1-3-29-16-10-8-15(9-11-16)25-21(27)18(20(26)23-22(25)28)12-14-13-24(2)19-7-5-4-6-17(14)19/h4-13H,3H2,1-2H3,(H,23,26,28)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.959 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -5.09047	SlogP: 3.6026	Reactive groups: 0

Topological Properties
Globularity: 0.103568	Sterimol/B1: 2.69039	Sterimol/B2: 3.57533	Sterimol/B3: 5.26942
Sterimol/B4: 9.1456	Sterimol/L: 16.9165

Surface and Volume Properties
Accessible surface: 654.47	Positive charged surface: 405.708	Negative charged surface: 243.927	Volume: 361.125
Hydrophobic surface: 490.697	Hydrophilic surface: 163.773

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.