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MMsINC code: MMs00416386

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(O)CCN(CC1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H30N2O3/c1-25-18-9-7-16(8-10-18)20(24)11-13-22(14-12-20)15-19(23)21-17-5-3-2-4-6-17/h7-10,17,24H,2-6,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2212 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -3.30026	SlogP: 2.739	Reactive groups: 0

Topological Properties
Globularity: 0.0627646	Sterimol/B1: 2.19987	Sterimol/B2: 2.4048	Sterimol/B3: 5.23839
Sterimol/B4: 6.42185	Sterimol/L: 20.0484

Surface and Volume Properties
Accessible surface: 637.211	Positive charged surface: 493.835	Negative charged surface: 143.376	Volume: 352.125
Hydrophobic surface: 561.527	Hydrophilic surface: 75.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00416387
ASINEX-ZINC04967547