MMsINC Database Search


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MMsINC code: MMs00485247

Type: Neutral
Formula: C₁₁H₁₉N₃O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C

InChI:

InChI=1/C11H19N3O4/c1-6(12)9(15)13-7(2)10(16)14-5-3-4-8(14)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,15)(H,17,18)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6347 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -0.72369	SlogP: -1.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0867579	Sterimol/B1: 2.657	Sterimol/B2: 3.32279	Sterimol/B3: 4.64638
Sterimol/B4: 5.12542	Sterimol/L: 13.944

Surface and Volume Properties
Accessible surface: 477.501	Positive charged surface: 330.354	Negative charged surface: 147.147	Volume: 241.875
Hydrophobic surface: 241.986	Hydrophilic surface: 235.515

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.