MMsINC Database Search


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MMsINC code: MMs01017391

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)C1CCN(CC1)c1nccnc1

InChI:

InChI=1/C20H26N4O3/c1-3-26-16-5-6-18(27-4-2)17(13-16)23-20(25)15-7-11-24(12-8-15)19-14-21-9-10-22-19/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.543 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -2.16774	SlogP: 3.1291	Reactive groups: 0

Topological Properties
Globularity: 0.0436082	Sterimol/B1: 1.969	Sterimol/B2: 3.63886	Sterimol/B3: 4.10668
Sterimol/B4: 11.609	Sterimol/L: 19.364

Surface and Volume Properties
Accessible surface: 684.666	Positive charged surface: 543.318	Negative charged surface: 141.348	Volume: 363.25
Hydrophobic surface: 558.763	Hydrophilic surface: 125.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.