MMsINC Database Search


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MMsINC code: MMs01697126

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C22H28N2O4/c1-4-27-20-10-9-17(15-21(20)28-5-2)22(25)24-13-11-23(12-14-24)18-7-6-8-19(16-18)26-3/h6-10,15-16H,4-5,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.055 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.10117	SlogP: 3.455	Reactive groups: 0

Topological Properties
Globularity: 0.120187	Sterimol/B1: 2.48349	Sterimol/B2: 4.71579	Sterimol/B3: 5.17425
Sterimol/B4: 8.75983	Sterimol/L: 18.4107

Surface and Volume Properties
Accessible surface: 710.613	Positive charged surface: 525.029	Negative charged surface: 185.583	Volume: 381.375
Hydrophobic surface: 593.264	Hydrophilic surface: 117.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.