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MMsINC code: MMs02453606

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6761 kcal/mol

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

Topological Properties
Globularity: 0.0174461	Sterimol/B1: 3.11943	Sterimol/B2: 3.21926	Sterimol/B3: 3.26407
Sterimol/B4: 9.15269	Sterimol/L: 23.7388

Surface and Volume Properties
Accessible surface: 720.458	Positive charged surface: 544.731	Negative charged surface: 175.727	Volume: 365.75
Hydrophobic surface: 490.723	Hydrophilic surface: 229.735

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

MMs02453607
NCID-ZINC05341279