MMsINC Database Search


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MMsINC code: MMs01405250

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O1CCN(CC1)c1nc2c(nc1OCC(=O)NCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H24N4O4/c1-28-17-8-6-16(7-9-17)14-23-20(27)15-30-22-21(26-10-12-29-13-11-26)24-18-4-2-3-5-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.824 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -3.56672	SlogP: 2.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0322476	Sterimol/B1: 2.78313	Sterimol/B2: 4.66349	Sterimol/B3: 6.14069
Sterimol/B4: 6.94861	Sterimol/L: 19.7155

Surface and Volume Properties
Accessible surface: 715.821	Positive charged surface: 528.645	Negative charged surface: 187.177	Volume: 387.125
Hydrophobic surface: 593.548	Hydrophilic surface: 122.273

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.