MMsINC Database Search


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MMsINC code: MMs03751116

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-c1c(-c2cc(OC)cc(OC)c2)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H21N3O3/c1-13-20(17-7-5-6-8-19(17)28-4)21(18(12-23)22(24)25-13)14-9-15(26-2)11-16(10-14)27-3/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)=117.928 kcal/mol

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

Topological Properties
Globularity: 0.264707	Sterimol/B1: 4.36788	Sterimol/B2: 5.52084	Sterimol/B3: 5.67074
Sterimol/B4: 6.47237	Sterimol/L: 13.6506

Surface and Volume Properties
Accessible surface: 620.694	Positive charged surface: 457.18	Negative charged surface: 162.391	Volume: 364.125
Hydrophobic surface: 466.336	Hydrophilic surface: 154.358

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.