MMsINC Database Search


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MMsINC code: MMs01040950

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O1Cc2c(n(nc2C(=O)Nc2cc(OC)c(OC)c(OC)c2)C)-c2c1cccc2

InChI:

InChI=1/C21H21N3O5/c1-24-19-13-7-5-6-8-15(13)29-11-14(19)18(23-24)21(25)22-12-9-16(26-2)20(28-4)17(10-12)27-3/h5-10H,11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.443 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.55694	SlogP: 3.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0352612	Sterimol/B1: 2.16476	Sterimol/B2: 2.38369	Sterimol/B3: 4.59466
Sterimol/B4: 8.7903	Sterimol/L: 19.5133

Surface and Volume Properties
Accessible surface: 665.848	Positive charged surface: 514.226	Negative charged surface: 151.622	Volume: 364.5
Hydrophobic surface: 561.329	Hydrophilic surface: 104.519

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.