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MMsINC code: MMs02855117

Type: Neutral
Formula: C₁₇H₂₈N₂O₃

SMILES:

O(CCCC)c1cc(ccc1N)C(OCCN(CC)CC)=O

InChI:

InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8826 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -3.13438	SlogP: 2.9463	Reactive groups: 0

Topological Properties
Globularity: 0.0364924	Sterimol/B1: 2.50622	Sterimol/B2: 3.44721	Sterimol/B3: 3.65648
Sterimol/B4: 7.48817	Sterimol/L: 19.069

Surface and Volume Properties
Accessible surface: 611.252	Positive charged surface: 463.76	Negative charged surface: 147.492	Volume: 324.375
Hydrophobic surface: 454.485	Hydrophilic surface: 156.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02855118
PUBCHEM-ZINC02019492