MMsINC Database Search


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MMsINC code: MMs01335462

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)COc1ncnc2c1cccc2)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C20H26N2O3/c1-13(2)15-9-8-14(3)10-18(15)25-19(23)11-24-20-16-6-4-5-7-17(16)21-12-22-20/h4-7,12-15,18H,8-11H2,1-3H3/t14-,15+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5086 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -6.1228	SlogP: 4.0126	Reactive groups: 1

Topological Properties
Globularity: 0.107182	Sterimol/B1: 2.00231	Sterimol/B2: 4.21222	Sterimol/B3: 5.54042
Sterimol/B4: 9.01223	Sterimol/L: 16.4673

Surface and Volume Properties
Accessible surface: 626.626	Positive charged surface: 434.609	Negative charged surface: 186.068	Volume: 345.125
Hydrophobic surface: 470.307	Hydrophilic surface: 156.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.