MMsINC Database Search


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MMsINC code: MMs03751238

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1c(cccc1OC)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C

InChI:

InChI=1/C22H21N3O3/c1-13-19(14-8-5-6-10-17(14)26-2)20(16(12-23)22(24)25-13)15-9-7-11-18(27-3)21(15)28-4/h5-11H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.357 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.8271	SlogP: 4.2037	Reactive groups: 0

Topological Properties
Globularity: 0.359831	Sterimol/B1: 3.49731	Sterimol/B2: 5.94489	Sterimol/B3: 6.02909
Sterimol/B4: 6.48604	Sterimol/L: 13.3775

Surface and Volume Properties
Accessible surface: 610.306	Positive charged surface: 447.229	Negative charged surface: 163.076	Volume: 365.625
Hydrophobic surface: 472.896	Hydrophilic surface: 137.41

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.