MMsINC Database Search


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MMsINC code: MMs00334843

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)c1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.831 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.16682	SlogP: 4.1034	Reactive groups: 0

Topological Properties
Globularity: 0.032099	Sterimol/B1: 2.21226	Sterimol/B2: 3.68043	Sterimol/B3: 3.81215
Sterimol/B4: 8.73045	Sterimol/L: 20.3517

Surface and Volume Properties
Accessible surface: 683.269	Positive charged surface: 471.048	Negative charged surface: 212.221	Volume: 363.75
Hydrophobic surface: 566.103	Hydrophilic surface: 117.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.