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MMsINC code: MMs00321607

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C22H28N2O4/c1-17(25)18-8-9-21(22(14-18)27-2)28-16-20(26)15-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14,20,26H,10-13,15-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.281 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -3.36385	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0265652	Sterimol/B1: 2.22439	Sterimol/B2: 2.92313	Sterimol/B3: 4.23814
Sterimol/B4: 7.96286	Sterimol/L: 22.2407

Surface and Volume Properties
Accessible surface: 696.056	Positive charged surface: 490.119	Negative charged surface: 205.937	Volume: 384
Hydrophobic surface: 589.837	Hydrophilic surface: 106.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00321608
ASINEX-ZINC04247814