MMsINC Database Search


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MMsINC code: MMs01163991

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)Nc1ccc(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H24N4O2/c1-15-6-8-19(9-7-15)23-22(27)26-12-10-17(11-13-26)21-24-20(25-28-21)18-5-3-4-16(2)14-18/h3-9,14,17H,10-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7225 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -6.3252	SlogP: 4.76494	Reactive groups: 0

Topological Properties
Globularity: 0.0360322	Sterimol/B1: 3.50241	Sterimol/B2: 3.51402	Sterimol/B3: 4.09776
Sterimol/B4: 5.42506	Sterimol/L: 22.5959

Surface and Volume Properties
Accessible surface: 685.018	Positive charged surface: 432.005	Negative charged surface: 253.013	Volume: 369
Hydrophobic surface: 605.984	Hydrophilic surface: 79.034

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.