MMsINC Database Search


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MMsINC code: MMs03505185

Type: Neutral
Formula: C₁₃H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C13H21N3O4/c1-8(14)11(17)15-6-2-4-9(15)12(18)16-7-3-5-10(16)13(19)20/h8-10H,2-7,14H2,1H3,(H,19,20)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3756 kcal/mol

Physical Properties
Molecular Weight: 283.328 g/mol	logS: -0.84287	SlogP: -0.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0752333	Sterimol/B1: 2.45209	Sterimol/B2: 4.34857	Sterimol/B3: 5.00745
Sterimol/B4: 5.42017	Sterimol/L: 13.8128

Surface and Volume Properties
Accessible surface: 501.405	Positive charged surface: 366.718	Negative charged surface: 134.687	Volume: 266.25
Hydrophobic surface: 307.966	Hydrophilic surface: 193.439

Pharmacophoric Properties
Hydrogen bond donors: 3	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.