MMsINC Database Search


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MMsINC code: MMs01853177

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCC)cc1O)N)c1ccccc1OCC

InChI:

InChI=1/C20H21N3O4/c1-3-25-13-9-10-14(15(24)11-13)19-18(12-22-20(21)23-19)27-17-8-6-5-7-16(17)26-4-2/h5-12,24H,3-4H2,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7905 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.18148	SlogP: 4.0211	Reactive groups: 0

Topological Properties
Globularity: 0.213173	Sterimol/B1: 2.68343	Sterimol/B2: 5.36795	Sterimol/B3: 5.43496
Sterimol/B4: 8.8781	Sterimol/L: 15.6656

Surface and Volume Properties
Accessible surface: 654.218	Positive charged surface: 448.65	Negative charged surface: 201.689	Volume: 349
Hydrophobic surface: 454.123	Hydrophilic surface: 200.095

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.