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MMsINC code: MMs02856183

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1ccc(NCCCC)cc1)CC(O)CN1CCCC1

InChI:

InChI=1/C18H28N2O3/c1-2-3-10-19-16-8-6-15(7-9-16)18(22)23-14-17(21)13-20-11-4-5-12-20/h6-9,17,19,21H,2-5,10-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1874 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.855	SlogP: 2.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0168056	Sterimol/B1: 2.74084	Sterimol/B2: 3.2624	Sterimol/B3: 3.28874
Sterimol/B4: 7.3134	Sterimol/L: 21.6027

Surface and Volume Properties
Accessible surface: 653.428	Positive charged surface: 493.835	Negative charged surface: 159.593	Volume: 334.25
Hydrophobic surface: 540.763	Hydrophilic surface: 112.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02856184
PUBCHEM-ZINC02020845