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MMsINC code: MMs01714909

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1ccc(OC)cc1CN1CCN(CC1)C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H28N2O4/c1-4-28-19-7-5-17(6-8-19)22(25)24-13-11-23(12-14-24)16-18-15-20(26-2)9-10-21(18)27-3/h5-10,15H,4,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.369 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -3.718	SlogP: 3.3269	Reactive groups: 0

Topological Properties
Globularity: 0.068705	Sterimol/B1: 3.75803	Sterimol/B2: 4.15529	Sterimol/B3: 4.65288
Sterimol/B4: 8.38278	Sterimol/L: 18.3328

Surface and Volume Properties
Accessible surface: 697.554	Positive charged surface: 541.226	Negative charged surface: 156.328	Volume: 383
Hydrophobic surface: 616.248	Hydrophilic surface: 81.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01714910
ENAMINE-ZINC06940589