MMsINC Database Search


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MMsINC code: MMs00451344

Type: Neutral
Formula: C₁₇H₃₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(CC)C)C(C)C

InChI:

InChI=1/C17H31N3O4/c1-5-11(4)13(18)16(22)20-8-6-12(7-9-20)15(21)19-14(10(2)3)17(23)24/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t11-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4653 kcal/mol

Physical Properties
Molecular Weight: 341.452 g/mol	logS: -1.80247	SlogP: 0.8238	Reactive groups: 0

Topological Properties
Globularity: 0.082249	Sterimol/B1: 2.34637	Sterimol/B2: 3.26105	Sterimol/B3: 5.42589
Sterimol/B4: 7.32005	Sterimol/L: 16.9556

Surface and Volume Properties
Accessible surface: 615.586	Positive charged surface: 439.97	Negative charged surface: 175.617	Volume: 342.5
Hydrophobic surface: 366.296	Hydrophilic surface: 249.29

Pharmacophoric Properties
Hydrogen bond donors: 4	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.