MMsINC Database Search


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MMsINC code: MMs03107777

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc2c1cc(cc2)-c1cccnc1

InChI:

InChI=1/C22H20N4O2/c1-27-18-7-5-17(21(11-18)28-2)13-24-22-19-10-15(16-4-3-9-23-12-16)6-8-20(19)25-14-26-22/h3-12,14H,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.27 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.27904	SlogP: 4.5875	Reactive groups: 0

Topological Properties
Globularity: 0.123378	Sterimol/B1: 2.50515	Sterimol/B2: 4.59846	Sterimol/B3: 6.97562
Sterimol/B4: 9.22734	Sterimol/L: 16.1381

Surface and Volume Properties
Accessible surface: 661.717	Positive charged surface: 472.558	Negative charged surface: 172.625	Volume: 360.5
Hydrophobic surface: 551.949	Hydrophilic surface: 109.768

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.