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MMsINC code: MMs00347045

Type: Neutral
Formula: C₂₀H₂₈N₄O₃

SMILES:

o1nc(nc1CN(C(C)C)C(=O)NC1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H28N4O3/c1-14(2)24(20(25)21-16-7-5-4-6-8-16)13-18-22-19(23-27-18)15-9-11-17(26-3)12-10-15/h9-12,14,16H,4-8,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4927 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -5.24103	SlogP: 4.2643	Reactive groups: 0

Topological Properties
Globularity: 0.0658939	Sterimol/B1: 2.22309	Sterimol/B2: 2.64332	Sterimol/B3: 5.27862
Sterimol/B4: 9.88907	Sterimol/L: 16.975

Surface and Volume Properties
Accessible surface: 659.845	Positive charged surface: 472.125	Negative charged surface: 187.719	Volume: 369.75
Hydrophobic surface: 541.1	Hydrophilic surface: 118.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.