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MMsINC code: MMs03360277

Type: Neutral
Formula: C₁₂H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)NC1CCCCC1)CCC(=O)N

InChI:

InChI=1/C12H21N3O4/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.55583 kcal/mol

Physical Properties
Molecular Weight: 271.317 g/mol	logS: -1.43356	SlogP: 0.337	Reactive groups: 1

Topological Properties
Globularity: 0.0428739	Sterimol/B1: 2.81321	Sterimol/B2: 3.07075	Sterimol/B3: 4.31285
Sterimol/B4: 6.05498	Sterimol/L: 15.3441

Surface and Volume Properties
Accessible surface: 521.545	Positive charged surface: 377.757	Negative charged surface: 143.789	Volume: 256.25
Hydrophobic surface: 275.868	Hydrophilic surface: 245.677

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03360278
PUBCHEM-ZINC05725539