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MMsINC code: MMs01034439

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2cnn(c2-n2cccc2)-c2ccccc2)ccc1)CC

InChI:

InChI=1/C23H20N4O3/c1-2-30-23(29)17-9-8-10-18(15-17)25-21(28)20-16-24-27(19-11-4-3-5-12-19)22(20)26-13-6-7-14-26/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)=118.943 kcal/mol

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

Topological Properties
Globularity: 0.0242379	Sterimol/B1: 2.7961	Sterimol/B2: 3.26624	Sterimol/B3: 3.92295
Sterimol/B4: 7.57988	Sterimol/L: 19.9152

Surface and Volume Properties
Accessible surface: 680.763	Positive charged surface: 406.521	Negative charged surface: 274.242	Volume: 380
Hydrophobic surface: 555.941	Hydrophilic surface: 124.822

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.