MMsINC Database Search


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MMsINC code: MMs02861308

Type: Neutral
Formula: C₁₁H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C1(NC(=O)CN)CCCC1)C

InChI:

InChI=1/C11H19N3O4/c1-7(9(16)17)13-10(18)11(4-2-3-5-11)14-8(15)6-12/h7H,2-6,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0708 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -0.90601	SlogP: -1.0366	Reactive groups: 0

Topological Properties
Globularity: 0.153194	Sterimol/B1: 2.87371	Sterimol/B2: 3.38441	Sterimol/B3: 3.69486
Sterimol/B4: 8.17629	Sterimol/L: 12.2552

Surface and Volume Properties
Accessible surface: 481.705	Positive charged surface: 341.145	Negative charged surface: 140.56	Volume: 240.625
Hydrophobic surface: 259.928	Hydrophilic surface: 221.777

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.