MMsINC Database Search


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MMsINC code: MMs00655851

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C

InChI:

InChI=1/C23H22N4O2/c1-15-9-7-8-12-19(15)14-27-17(3)22(16(2)25-27)24-23(28)20-13-21(29-26-20)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.524 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.74797	SlogP: 5.03036	Reactive groups: 0

Topological Properties
Globularity: 0.0410943	Sterimol/B1: 3.32193	Sterimol/B2: 3.34	Sterimol/B3: 3.8025
Sterimol/B4: 6.80955	Sterimol/L: 20.7831

Surface and Volume Properties
Accessible surface: 676.376	Positive charged surface: 376.974	Negative charged surface: 299.402	Volume: 379.25
Hydrophobic surface: 587.31	Hydrophilic surface: 89.066

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.