MMsINC Database Search


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MMsINC code: MMs01955275

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC(C)C

InChI:

InChI=1/C23H24N4O3/c1-14(2)13-27-22-19(12-16-11-18(30-4)8-9-20(16)24-22)21(26-27)25-23(28)15-6-5-7-17(10-15)29-3/h5-12,14H,13H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.722 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -6.49997	SlogP: 4.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0189472	Sterimol/B1: 1.99423	Sterimol/B2: 3.15775	Sterimol/B3: 3.46576
Sterimol/B4: 12.393	Sterimol/L: 19.9044

Surface and Volume Properties
Accessible surface: 705.883	Positive charged surface: 483.872	Negative charged surface: 210.917	Volume: 388.5
Hydrophobic surface: 584.937	Hydrophilic surface: 120.946

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.