MMsINC Database Search


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MMsINC code: MMs00892486

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1c(OC)cc(-n2c3c(nc2)cc(cc3)C(=O)NCCOC)cc1OC

InChI:

InChI=1/C20H23N3O5/c1-25-8-7-21-20(24)13-5-6-16-15(9-13)22-12-23(16)14-10-17(26-2)19(28-4)18(11-14)27-3/h5-6,9-12H,7-8H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.01 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -3.96236	SlogP: 2.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0496103	Sterimol/B1: 3.22482	Sterimol/B2: 3.23245	Sterimol/B3: 4.32649
Sterimol/B4: 7.73991	Sterimol/L: 18.4679

Surface and Volume Properties
Accessible surface: 682.443	Positive charged surface: 544.792	Negative charged surface: 137.651	Volume: 365.75
Hydrophobic surface: 585.518	Hydrophilic surface: 96.925

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.