MMsINC Database Search


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MMsINC code: MMs01863594

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C)c1ccccc1

InChI:

InChI=1/C22H22N4O/c1-14(2)13-26-21-18(12-17-11-15(3)9-10-19(17)23-21)20(25-26)24-22(27)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9711 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.87313	SlogP: 5.06762	Reactive groups: 0

Topological Properties
Globularity: 0.0282375	Sterimol/B1: 2.22142	Sterimol/B2: 3.19033	Sterimol/B3: 3.42021
Sterimol/B4: 12.0838	Sterimol/L: 16.9729

Surface and Volume Properties
Accessible surface: 645.804	Positive charged surface: 387.587	Negative charged surface: 247.555	Volume: 357.875
Hydrophobic surface: 544.954	Hydrophilic surface: 100.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.