MMsINC Database Search


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MMsINC code: MMs00923319

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

o1cccc1CNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7487 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.9366	SlogP: 3.86297	Reactive groups: 0

Topological Properties
Globularity: 0.0671245	Sterimol/B1: 2.18786	Sterimol/B2: 2.84156	Sterimol/B3: 4.74563
Sterimol/B4: 12.0357	Sterimol/L: 17.9822

Surface and Volume Properties
Accessible surface: 695.332	Positive charged surface: 453.427	Negative charged surface: 241.905	Volume: 376.375
Hydrophobic surface: 584.045	Hydrophilic surface: 111.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.