MMsINC Database Search


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MMsINC code: MMs02235058

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C11H21N3O4/c1-6(2)4-8(11(17)18)14-10(16)7(3)13-9(15)5-12/h6-8H,4-5,12H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4004 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.50951	SlogP: -0.9347	Reactive groups: 0

Topological Properties
Globularity: 0.0797247	Sterimol/B1: 2.48195	Sterimol/B2: 2.64347	Sterimol/B3: 4.08442
Sterimol/B4: 7.32495	Sterimol/L: 15.4459

Surface and Volume Properties
Accessible surface: 509.077	Positive charged surface: 348.855	Negative charged surface: 160.222	Volume: 251.625
Hydrophobic surface: 227.145	Hydrophilic surface: 281.932

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.