MMsINC Database Search


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MMsINC code: MMs01701683

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O1CCCOc2c1cc(Nc1nc(nc3c1cccc3)-c1cccnc1)cc2

InChI:

InChI=1/C22H18N4O2/c1-2-7-18-17(6-1)22(26-21(25-18)15-5-3-10-23-14-15)24-16-8-9-19-20(13-16)28-12-4-11-27-19/h1-3,5-10,13-14H,4,11-12H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.475 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.94489	SlogP: 4.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0613312	Sterimol/B1: 2.5161	Sterimol/B2: 3.15266	Sterimol/B3: 4.16014
Sterimol/B4: 10.7291	Sterimol/L: 16.0931

Surface and Volume Properties
Accessible surface: 609.119	Positive charged surface: 405.766	Negative charged surface: 192.538	Volume: 347.625
Hydrophobic surface: 536.603	Hydrophilic surface: 72.516

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: 0

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Ions/Tautomers related molecules: no related molecules available.