MMsINC Database Search


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MMsINC code: MMs00204589

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)C1=NNC(=Nc2c1cc(OC)cc2)c1cccnc1

InChI:

InChI=1/C22H20N4O2/c1-3-28-17-8-6-15(7-9-17)21-19-13-18(27-2)10-11-20(19)24-22(26-25-21)16-5-4-12-23-14-16/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.106 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.04781	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0683232	Sterimol/B1: 2.89984	Sterimol/B2: 3.21408	Sterimol/B3: 4.39927
Sterimol/B4: 9.91456	Sterimol/L: 18.1309

Surface and Volume Properties
Accessible surface: 662.099	Positive charged surface: 464.134	Negative charged surface: 197.965	Volume: 360
Hydrophobic surface: 557.925	Hydrophilic surface: 104.174

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.