MMsINC Database Search


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MMsINC code: MMs00382711

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c(CC)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H21N3O2/c1-4-16-20(15-10-11-18(26-2)19(12-15)27-3)17(13-23)22(24)25-21(16)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.905 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.10782	SlogP: 4.44905	Reactive groups: 0

Topological Properties
Globularity: 0.14429	Sterimol/B1: 2.89436	Sterimol/B2: 3.39303	Sterimol/B3: 5.21354
Sterimol/B4: 7.31332	Sterimol/L: 16.2092

Surface and Volume Properties
Accessible surface: 617.776	Positive charged surface: 424.857	Negative charged surface: 189.871	Volume: 355.875
Hydrophobic surface: 446.174	Hydrophilic surface: 171.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.