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MMsINC code: MMs01034458

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cnn(c2-n2cccc2)-c2ccccc2)cc1)CC

InChI:

InChI=1/C23H20N4O3/c1-2-30-23(29)17-10-12-18(13-11-17)25-21(28)20-16-24-27(19-8-4-3-5-9-19)22(20)26-14-6-7-15-26/h3-16H,2H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.696 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -4.69007	SlogP: 4.092	Reactive groups: 0

Topological Properties
Globularity: 0.021636	Sterimol/B1: 2.54553	Sterimol/B2: 3.5136	Sterimol/B3: 3.74458
Sterimol/B4: 7.03818	Sterimol/L: 21.1925

Surface and Volume Properties
Accessible surface: 683.654	Positive charged surface: 405.566	Negative charged surface: 278.087	Volume: 379.75
Hydrophobic surface: 560.175	Hydrophilic surface: 123.479

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.