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MMsINC code: MMs03774583

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

Oc1nc(nc2c1ccc(c2)C(OC)=O)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N4O3/c1-29-22(28)17-7-8-18-19(13-17)23-20(24-21(18)27)15-26-11-9-25(10-12-26)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.879 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -3.98336	SlogP: 2.9726	Reactive groups: 0

Topological Properties
Globularity: 0.0908676	Sterimol/B1: 2.50229	Sterimol/B2: 4.79395	Sterimol/B3: 5.53277
Sterimol/B4: 7.05561	Sterimol/L: 20.5708

Surface and Volume Properties
Accessible surface: 687.662	Positive charged surface: 489.295	Negative charged surface: 192.832	Volume: 379.125
Hydrophobic surface: 547.355	Hydrophilic surface: 140.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs03774584
PUBCHEM-ZINC06505474