MMsINC Database Search


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MMsINC code: MMs00746739

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Cn1c2c(nc1NCCOC)cccc2

InChI:

InChI=1/C20H23N3O4/c1-25-11-10-21-20-22-15-6-4-5-7-16(15)23(20)13-17(24)14-8-9-18(26-2)19(12-14)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7732 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.43944	SlogP: 3.2611	Reactive groups: 0

Topological Properties
Globularity: 0.167831	Sterimol/B1: 2.12424	Sterimol/B2: 3.4618	Sterimol/B3: 6.00463
Sterimol/B4: 12.4331	Sterimol/L: 15.9251

Surface and Volume Properties
Accessible surface: 676.768	Positive charged surface: 511.493	Negative charged surface: 165.275	Volume: 358.375
Hydrophobic surface: 593.309	Hydrophilic surface: 83.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.