MMsINC Database Search


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MMsINC code: MMs03020256

Type: Neutral
Formula: C₂₂H₂₂N₆O₃

SMILES:

O(c1c(cc(cc1C)C#N)C)c1nc(nc(c1)C(=O)N(C)C)Nc1ccc(OC)nc1

InChI:

InChI=1/C22H22N6O3/c1-13-8-15(11-23)9-14(2)20(13)31-19-10-17(21(29)28(3)4)26-22(27-19)25-16-6-7-18(30-5)24-12-16/h6-10,12H,1-5H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9069 kcal/mol

Physical Properties
Molecular Weight: 418.457 g/mol	logS: -4.5722	SlogP: 3.60642	Reactive groups: 0

Topological Properties
Globularity: 0.120969	Sterimol/B1: 2.28121	Sterimol/B2: 2.86119	Sterimol/B3: 7.27907
Sterimol/B4: 8.28733	Sterimol/L: 17.1441

Surface and Volume Properties
Accessible surface: 659.461	Positive charged surface: 484.703	Negative charged surface: 174.759	Volume: 398.125
Hydrophobic surface: 507.09	Hydrophilic surface: 152.371

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.