MMsINC Database Search


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MMsINC code: MMs01835844

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC

InChI:

InChI=1/C22H22N4O3/c1-4-11-26-21-16(12-14-7-5-6-8-17(14)23-21)20(25-26)24-22(27)15-9-10-18(28-2)19(13-15)29-3/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)=113.052 kcal/mol

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

Topological Properties
Globularity: 0.0142591	Sterimol/B1: 2.21215	Sterimol/B2: 2.46624	Sterimol/B3: 3.28272
Sterimol/B4: 11.3753	Sterimol/L: 18.2639

Surface and Volume Properties
Accessible surface: 695.227	Positive charged surface: 479.275	Negative charged surface: 205.103	Volume: 375.625
Hydrophobic surface: 585.707	Hydrophilic surface: 109.52

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.