MMsINC Database Search


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MMsINC code: MMs01814182

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCOCC)c1N)cccc3)C(C)(C)C

InChI:

InChI=1/C20H26N4O3/c1-5-26-12-8-11-24-17(21)15(19(25)27-20(2,3)4)16-18(24)23-14-10-7-6-9-13(14)22-16/h6-7,9-10H,5,8,11-12,21H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.826 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.61353	SlogP: 3.815	Reactive groups: 0

Topological Properties
Globularity: 0.0837776	Sterimol/B1: 2.45786	Sterimol/B2: 3.42455	Sterimol/B3: 5.38269
Sterimol/B4: 10.331	Sterimol/L: 17.5705

Surface and Volume Properties
Accessible surface: 677.84	Positive charged surface: 467.018	Negative charged surface: 210.822	Volume: 365.875
Hydrophobic surface: 500.931	Hydrophilic surface: 176.909

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.