MMsINC Database Search


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MMsINC code: MMs01956220

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC

InChI:

InChI=1/C22H22N4O3/c1-4-11-26-21-18(13-15-12-17(29-3)9-10-19(15)23-21)20(25-26)24-22(27)14-5-7-16(28-2)8-6-14/h5-10,12-13H,4,11H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.478 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -6.2982	SlogP: 4.5304	Reactive groups: 0

Topological Properties
Globularity: 0.0139465	Sterimol/B1: 2.15698	Sterimol/B2: 2.46645	Sterimol/B3: 3.27036
Sterimol/B4: 12.8452	Sterimol/L: 18.5818

Surface and Volume Properties
Accessible surface: 687.338	Positive charged surface: 473.093	Negative charged surface: 203.878	Volume: 375.125
Hydrophobic surface: 573.62	Hydrophilic surface: 113.718

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.