MMsINC Database Search


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MMsINC code: MMs03944312

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)c1ncc(N)cc1

InChI:

InChI=1/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.886 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -1.36016	SlogP: 1.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0716172	Sterimol/B1: 2.20978	Sterimol/B2: 3.53693	Sterimol/B3: 4.18184
Sterimol/B4: 5.43542	Sterimol/L: 16.5081

Surface and Volume Properties
Accessible surface: 534.337	Positive charged surface: 418.803	Negative charged surface: 115.534	Volume: 276.125
Hydrophobic surface: 379.575	Hydrophilic surface: 154.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.