MMsINC Database Search


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MMsINC code: MMs00762222

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C22H19N3O4/c1-13-11-15(22-25-20-18(29-22)5-4-10-23-20)6-8-16(13)24-21(26)14-7-9-17(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)=128.632 kcal/mol

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

Topological Properties
Globularity: 0.0100754	Sterimol/B1: 2.0934	Sterimol/B2: 2.32811	Sterimol/B3: 3.67056
Sterimol/B4: 8.69795	Sterimol/L: 21.9092

Surface and Volume Properties
Accessible surface: 670.929	Positive charged surface: 459.206	Negative charged surface: 211.723	Volume: 363.75
Hydrophobic surface: 564.191	Hydrophilic surface: 106.738

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.