MMsINC Database Search


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MMsINC code: MMs02194417

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-25-18-9-7-14(11-19(18)26-2)12-22-23-20(24)10-8-15-13-21-17-6-4-3-5-16(15)17/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7754 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.8722	SlogP: 3.26797	Reactive groups: 0

Topological Properties
Globularity: 0.0446794	Sterimol/B1: 2.0415	Sterimol/B2: 4.20498	Sterimol/B3: 5.02369
Sterimol/B4: 7.52156	Sterimol/L: 20.6806

Surface and Volume Properties
Accessible surface: 664.453	Positive charged surface: 464.993	Negative charged surface: 194.739	Volume: 341.875
Hydrophobic surface: 517.151	Hydrophilic surface: 147.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.