MMsINC Database Search


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MMsINC code: MMs01774781

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C(N)CC(C)C)CCC(=O)N

InChI:

InChI=1/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(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)=42.5308 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.37198	SlogP: -0.8053	Reactive groups: 0

Topological Properties
Globularity: 0.11833	Sterimol/B1: 2.70984	Sterimol/B2: 2.73201	Sterimol/B3: 5.172
Sterimol/B4: 7.53454	Sterimol/L: 14.0621

Surface and Volume Properties
Accessible surface: 505.314	Positive charged surface: 341.599	Negative charged surface: 163.715	Volume: 249.125
Hydrophobic surface: 189.537	Hydrophilic surface: 315.777

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.