MMsINC Database Search


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MMsINC code: MMs01942245

Type: Neutral
Formula: C₂₃H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1nc2c(nc1N1CCc3cc(OC)c(OC)cc3C1)cccc2

InChI:

InChI=1/C23H26N4O3/c1-28-20-13-16-7-8-27(15-17(16)14-21(20)29-2)23-22(26-9-11-30-12-10-26)24-18-5-3-4-6-19(18)25-23/h3-6,13-14H,7-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=255.413 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -3.50543	SlogP: 3.31267	Reactive groups: 0

Topological Properties
Globularity: 0.0945294	Sterimol/B1: 3.0669	Sterimol/B2: 3.58596	Sterimol/B3: 5.08257
Sterimol/B4: 8.66411	Sterimol/L: 18.0031

Surface and Volume Properties
Accessible surface: 662.59	Positive charged surface: 529.274	Negative charged surface: 133.316	Volume: 386.625
Hydrophobic surface: 586.983	Hydrophilic surface: 75.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.