MMsINC Database Search


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MMsINC code: MMs00269921

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Cn1c2c(nc1NCCCO)cccc2

InChI:

InChI=1/C20H23N3O4/c1-26-18-9-8-14(12-19(18)27-2)17(25)13-23-16-7-4-3-6-15(16)22-20(23)21-10-5-11-24/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0071 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.29603	SlogP: 2.9971	Reactive groups: 0

Topological Properties
Globularity: 0.148663	Sterimol/B1: 2.07486	Sterimol/B2: 6.16015	Sterimol/B3: 7.42109
Sterimol/B4: 8.54372	Sterimol/L: 15.9858

Surface and Volume Properties
Accessible surface: 673.011	Positive charged surface: 490.628	Negative charged surface: 182.384	Volume: 356.5
Hydrophobic surface: 542.209	Hydrophilic surface: 130.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.