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MMsINC code: MMs01691149

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)C(=O)Nc2nc3c(n2CCC)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3489 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.89071	SlogP: 5.41524	Reactive groups: 0

Topological Properties
Globularity: 0.0511339	Sterimol/B1: 2.11221	Sterimol/B2: 4.37324	Sterimol/B3: 4.72713
Sterimol/B4: 8.92985	Sterimol/L: 20.8112

Surface and Volume Properties
Accessible surface: 716.747	Positive charged surface: 415.282	Negative charged surface: 301.465	Volume: 393.875
Hydrophobic surface: 597.514	Hydrophilic surface: 119.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.