MMsINC Database Search


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MMsINC code: MMs01201721

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

o1cccc1CN(CCC(=O)N1CCOCC1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C22H26N4O3/c1-2-20-23-19-8-4-3-7-18(19)22(24-20)26(16-17-6-5-13-29-17)10-9-21(27)25-11-14-28-15-12-25/h3-8,13H,2,9-12,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.188 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.3266	SlogP: 3.30707	Reactive groups: 0

Topological Properties
Globularity: 0.213101	Sterimol/B1: 2.19701	Sterimol/B2: 2.56436	Sterimol/B3: 8.32791
Sterimol/B4: 9.32261	Sterimol/L: 16.2218

Surface and Volume Properties
Accessible surface: 673.829	Positive charged surface: 462.933	Negative charged surface: 207.116	Volume: 383.5
Hydrophobic surface: 577.743	Hydrophilic surface: 96.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.