MMsINC Database Search


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MMsINC code: MMs00726685

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

o1nc(nc1-c1ccccc1OCC)-c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C22H18N4O3/c1-2-28-19-6-4-3-5-18(19)22-25-20(26-29-22)15-7-9-17(10-8-15)24-21(27)16-11-13-23-14-12-16/h3-14H,2H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.709 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -7.12701	SlogP: 4.4496	Reactive groups: 0

Topological Properties
Globularity: 0.00770563	Sterimol/B1: 2.02431	Sterimol/B2: 2.42744	Sterimol/B3: 3.08123
Sterimol/B4: 8.87323	Sterimol/L: 20.78

Surface and Volume Properties
Accessible surface: 676.187	Positive charged surface: 424.613	Negative charged surface: 251.574	Volume: 362
Hydrophobic surface: 548.177	Hydrophilic surface: 128.01

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.