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MMsINC code: MMs03383881

Type: Neutral
Formula: C₁₈H₃₁N₃O₅

SMILES:

OC(=O)CCCCNC(=O)C1N(CCC1)C(=O)CNC(=O)CCCCC

InChI:

InChI=1/C18H31N3O5/c1-2-3-4-9-15(22)20-13-16(23)21-12-7-8-14(21)18(26)19-11-6-5-10-17(24)25/h14H,2-13H2,1H3,(H,19,26)(H,20,22)(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0256 kcal/mol

Physical Properties
Molecular Weight: 369.462 g/mol	logS: -2.59073	SlogP: 1.045	Reactive groups: 0

Topological Properties
Globularity: 0.0184276	Sterimol/B1: 3.00499	Sterimol/B2: 3.03328	Sterimol/B3: 3.72121
Sterimol/B4: 10.1541	Sterimol/L: 22.1587

Surface and Volume Properties
Accessible surface: 720.123	Positive charged surface: 547.153	Negative charged surface: 172.97	Volume: 366.625
Hydrophobic surface: 491.054	Hydrophilic surface: 229.069

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

MMs03383882
PUBCHEM-ZINC05782335