MMsINC Database Search


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MMsINC code: MMs00998055

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C20H23N3O3/c1-5-10-23-16-9-7-6-8-15(16)22-20(23)21-13-14-11-17(24-2)19(26-4)18(12-14)25-3/h5-9,11-12H,1,10,13H2,2-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.812 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.51206	SlogP: 4.393	Reactive groups: 0

Topological Properties
Globularity: 0.127511	Sterimol/B1: 2.14099	Sterimol/B2: 3.00188	Sterimol/B3: 6.16818
Sterimol/B4: 8.87866	Sterimol/L: 18.091

Surface and Volume Properties
Accessible surface: 664.715	Positive charged surface: 495.547	Negative charged surface: 169.168	Volume: 354.5
Hydrophobic surface: 551.131	Hydrophilic surface: 113.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.