MMsINC Database Search


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MMsINC code: MMs01265905

Type: Neutral
Formula: C₂₃H₁₉N₃O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(=O)N\N=C\c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C23H19N3O5/c1-29-20-10-14(11-21(30-2)22(20)27)13-24-26-23(28)16-12-18(19-8-5-9-31-19)25-17-7-4-3-6-15(16)17/h3-13,27H,1-2H3,(H,26,28)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.863 kcal/mol

Physical Properties
Molecular Weight: 417.421 g/mol	logS: -5.82813	SlogP: 3.9815	Reactive groups: 0

Topological Properties
Globularity: 0.00411642	Sterimol/B1: 2.38078	Sterimol/B2: 2.78879	Sterimol/B3: 3.5788
Sterimol/B4: 9.97166	Sterimol/L: 17.8142

Surface and Volume Properties
Accessible surface: 714.942	Positive charged surface: 462.385	Negative charged surface: 247.425	Volume: 383.5
Hydrophobic surface: 554.008	Hydrophilic surface: 160.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.