MMsINC Database Search


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MMsINC code: MMs00485258

Type: Neutral
Formula: C₁₁H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C11H19N3O4/c1-6(12)10(16)14-5-3-4-8(14)9(15)13-7(2)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)=69.6874 kcal/mol

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

Topological Properties
Globularity: 0.0878892	Sterimol/B1: 1.969	Sterimol/B2: 3.45094	Sterimol/B3: 4.56341
Sterimol/B4: 6.06976	Sterimol/L: 13.706

Surface and Volume Properties
Accessible surface: 473.323	Positive charged surface: 329.567	Negative charged surface: 143.755	Volume: 240.125
Hydrophobic surface: 239.232	Hydrophilic surface: 234.091

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.