MMsINC Database Search


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MMsINC code: MMs01833580

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O1CCOC12CCN(CC2)c1nc(nc2c1cc(OC)c(OC)c2)-c1ccccc1

InChI:

InChI=1/C23H25N3O4/c1-27-19-14-17-18(15-20(19)28-2)24-21(16-6-4-3-5-7-16)25-22(17)26-10-8-23(9-11-26)29-12-13-30-23/h3-7,14-15H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.591 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -6.20197	SlogP: 3.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0536068	Sterimol/B1: 2.56891	Sterimol/B2: 3.51475	Sterimol/B3: 3.73381
Sterimol/B4: 13.5841	Sterimol/L: 16.9713

Surface and Volume Properties
Accessible surface: 688.497	Positive charged surface: 517.757	Negative charged surface: 159.65	Volume: 389.125
Hydrophobic surface: 620.751	Hydrophilic surface: 67.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.