MMsINC Database Search


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MMsINC code: MMs00386379

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(Nc2nnc(cc2)-c2ccccc2OC)cc1

InChI:

InChI=1/C22H22N4O3/c1-28-20-5-3-2-4-18(20)19-10-11-21(25-24-19)23-17-8-6-16(7-9-17)22(27)26-12-14-29-15-13-26/h2-11H,12-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.431 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.82832	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0406907	Sterimol/B1: 1.969	Sterimol/B2: 3.93631	Sterimol/B3: 4.63631
Sterimol/B4: 8.87094	Sterimol/L: 19.3022

Surface and Volume Properties
Accessible surface: 672.968	Positive charged surface: 455.939	Negative charged surface: 210.992	Volume: 370
Hydrophobic surface: 576.067	Hydrophilic surface: 96.901

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.