MMsINC Database Search


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MMsINC code: MMs00334830

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C22H19N3O4/c1-27-17-10-16(11-18(12-17)28-2)21(26)24-13-14-5-7-15(8-6-14)22-25-20-19(29-22)4-3-9-23-20/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)=92.2443 kcal/mol

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

Topological Properties
Globularity: 0.0311637	Sterimol/B1: 3.73448	Sterimol/B2: 3.74371	Sterimol/B3: 5.28871
Sterimol/B4: 5.7546	Sterimol/L: 22.0266

Surface and Volume Properties
Accessible surface: 690.07	Positive charged surface: 465.514	Negative charged surface: 224.556	Volume: 367.625
Hydrophobic surface: 559.753	Hydrophilic surface: 130.317

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.