MMsINC Database Search


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MMsINC code: MMs01034580

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.931 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.67211	SlogP: 4.62242	Reactive groups: 0

Topological Properties
Globularity: 0.0421767	Sterimol/B1: 2.72136	Sterimol/B2: 4.25326	Sterimol/B3: 4.62872
Sterimol/B4: 7.10863	Sterimol/L: 19.7795

Surface and Volume Properties
Accessible surface: 673.347	Positive charged surface: 391.509	Negative charged surface: 281.838	Volume: 379.125
Hydrophobic surface: 576.842	Hydrophilic surface: 96.505

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.