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MMsINC code: MMs01957483

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c25-22(23-14-19-6-7-20-21(13-19)27-16-26-20)15-24-10-8-18(9-11-24)12-17-4-2-1-3-5-17/h1-7,13,18H,8-12,14-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5736 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.15553	SlogP: 3.25257	Reactive groups: 0

Topological Properties
Globularity: 0.0421282	Sterimol/B1: 2.44859	Sterimol/B2: 3.40688	Sterimol/B3: 3.80048
Sterimol/B4: 7.61131	Sterimol/L: 20.1633

Surface and Volume Properties
Accessible surface: 668.086	Positive charged surface: 471.018	Negative charged surface: 197.067	Volume: 364.25
Hydrophobic surface: 565.036	Hydrophilic surface: 103.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01957484
IBS-ZINC06495868