MMsINC Database Search


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MMsINC code: MMs01943967

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cnc(nc1-c1ccc(OCC)cc1O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3462 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.54832	SlogP: 3.5143	Reactive groups: 0

Topological Properties
Globularity: 0.180962	Sterimol/B1: 3.36719	Sterimol/B2: 5.24294	Sterimol/B3: 5.61346
Sterimol/B4: 7.69715	Sterimol/L: 14.5525

Surface and Volume Properties
Accessible surface: 630.583	Positive charged surface: 483.259	Negative charged surface: 142.627	Volume: 345.25
Hydrophobic surface: 437.033	Hydrophilic surface: 193.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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.