MMsINC Database Search


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MMsINC code: MMs00185130

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1

InChI:

InChI=1/C22H19N3O5/c1-27-17-11-14(12-18(28-2)19(17)29-3)21(26)24-15-7-4-6-13(10-15)22-25-20-16(30-22)8-5-9-23-20/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)=135.946 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -7.27316	SlogP: 4.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0413267	Sterimol/B1: 2.3991	Sterimol/B2: 2.45458	Sterimol/B3: 5.10079
Sterimol/B4: 9.96444	Sterimol/L: 19.468

Surface and Volume Properties
Accessible surface: 690.963	Positive charged surface: 499.669	Negative charged surface: 191.294	Volume: 371.5
Hydrophobic surface: 573.376	Hydrophilic surface: 117.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.