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MMsINC code: MMs01194975

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1c2cc(n(c2ccc1)Cc1ccccc1C)C(=O)NCCOC

InChI:

InChI=1/C22H26N2O3/c1-4-27-21-11-7-10-19-18(21)14-20(22(25)23-12-13-26-3)24(19)15-17-9-6-5-8-16(17)2/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.672 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.62989	SlogP: 4.03932	Reactive groups: 0

Topological Properties
Globularity: 0.15516	Sterimol/B1: 2.67241	Sterimol/B2: 4.35323	Sterimol/B3: 4.9614
Sterimol/B4: 9.04992	Sterimol/L: 17.1007

Surface and Volume Properties
Accessible surface: 665.567	Positive charged surface: 446.731	Negative charged surface: 213.058	Volume: 371.5
Hydrophobic surface: 584.361	Hydrophilic surface: 81.206

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: no related molecules available.