MMsINC Database Search


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MMsINC code: MMs00191458

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cc(OC)c(OC)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.154 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.38325	SlogP: 4.46772	Reactive groups: 0

Topological Properties
Globularity: 0.0209549	Sterimol/B1: 2.87264	Sterimol/B2: 3.34499	Sterimol/B3: 4.38802
Sterimol/B4: 6.76104	Sterimol/L: 19.6483

Surface and Volume Properties
Accessible surface: 658.392	Positive charged surface: 448.784	Negative charged surface: 209.608	Volume: 361.875
Hydrophobic surface: 553.558	Hydrophilic surface: 104.834

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.