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MMsINC code: MMs01990635

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H26N2O3/c1-14(2)15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)4-3-5-18(22)23/h6-9,14H,3-5,10-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.002 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.99352	SlogP: 2.7135	Reactive groups: 0

Topological Properties
Globularity: 0.0557875	Sterimol/B1: 3.49752	Sterimol/B2: 4.12084	Sterimol/B3: 4.12341
Sterimol/B4: 4.37989	Sterimol/L: 20.2307

Surface and Volume Properties
Accessible surface: 610.944	Positive charged surface: 436.926	Negative charged surface: 174.019	Volume: 319.875
Hydrophobic surface: 428.348	Hydrophilic surface: 182.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01990636
IFLAB-ZINC02457526