MMsINC Database Search


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MMsINC code: MMs03242882

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N4O2/c1-26(2)16-8-5-14(6-9-16)19-12-17(18(13-23)22(24)25-19)15-7-10-20(27-3)21(11-15)28-4/h5-12H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.308 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.35954	SlogP: 3.95268	Reactive groups: 0

Topological Properties
Globularity: 0.0464276	Sterimol/B1: 3.51038	Sterimol/B2: 4.09078	Sterimol/B3: 5.50431
Sterimol/B4: 6.49558	Sterimol/L: 18.0242

Surface and Volume Properties
Accessible surface: 662.411	Positive charged surface: 483.844	Negative charged surface: 169.322	Volume: 369.25
Hydrophobic surface: 514.657	Hydrophilic surface: 147.754

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.