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MMsINC code: MMs03058216

Type: Neutral
Formula: C₂₂H₃₀N₂O₄

SMILES:

O(C)c1c(cccc1OC)C(N1CCNCC1)c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C22H30N2O4/c1-5-28-18-10-9-16(15-20(18)26-3)21(24-13-11-23-12-14-24)17-7-6-8-19(25-2)22(17)27-4/h6-10,15,21,23H,5,11-14H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.235 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -3.46874	SlogP: 3.2012	Reactive groups: 0

Topological Properties
Globularity: 0.279043	Sterimol/B1: 2.81305	Sterimol/B2: 5.92896	Sterimol/B3: 7.30297
Sterimol/B4: 7.81344	Sterimol/L: 15.2029

Surface and Volume Properties
Accessible surface: 659.122	Positive charged surface: 550.449	Negative charged surface: 108.672	Volume: 389.5
Hydrophobic surface: 577.056	Hydrophilic surface: 82.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs03058217
PUBCHEM-ZINC03726004