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MMsINC code: MMs00414817

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H26N4O/c1-20(2,3)16-5-7-17(8-6-16)23-18(25)15-9-13-24(14-10-15)19-21-11-4-12-22-19/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5396 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -5.14176	SlogP: 3.6292	Reactive groups: 0

Topological Properties
Globularity: 0.0423418	Sterimol/B1: 2.19872	Sterimol/B2: 2.91825	Sterimol/B3: 4.14963
Sterimol/B4: 5.29895	Sterimol/L: 20.4812

Surface and Volume Properties
Accessible surface: 626.971	Positive charged surface: 469.084	Negative charged surface: 157.887	Volume: 346.125
Hydrophobic surface: 512.249	Hydrophilic surface: 114.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.