MMsINC Database Search


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MMsINC code: MMs01007010

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

o1nc(nc1CNc1cc(OC)ccc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H21N3O5/c1-23-14-7-5-6-13(10-14)20-11-17-21-19(22-27-17)12-8-15(24-2)18(26-4)16(9-12)25-3/h5-10,20H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.037 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.94961	SlogP: 3.6495	Reactive groups: 0

Topological Properties
Globularity: 0.0580184	Sterimol/B1: 2.46139	Sterimol/B2: 5.25631	Sterimol/B3: 5.79951
Sterimol/B4: 5.80443	Sterimol/L: 19.7646

Surface and Volume Properties
Accessible surface: 673.144	Positive charged surface: 510.935	Negative charged surface: 162.209	Volume: 345.875
Hydrophobic surface: 568.744	Hydrophilic surface: 104.4

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.