MMsINC Database Search


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MMsINC code: MMs03855725

Type: Neutral
Formula: C₁₂H₂₅N₃O₃

SMILES:

OC(=O)C(NC(=O)NCCCN(C)C)CC(C)C

InChI:

InChI=1/C12H25N3O3/c1-9(2)8-10(11(16)17)14-12(18)13-6-5-7-15(3)4/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.39123 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -1.25925	SlogP: 0.7366	Reactive groups: 1

Topological Properties
Globularity: 0.0620711	Sterimol/B1: 2.55149	Sterimol/B2: 2.55159	Sterimol/B3: 4.33871
Sterimol/B4: 7.33852	Sterimol/L: 16.5241

Surface and Volume Properties
Accessible surface: 550.286	Positive charged surface: 434.92	Negative charged surface: 115.366	Volume: 268.25
Hydrophobic surface: 364.011	Hydrophilic surface: 186.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.