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MMsINC code: MMs01946246

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O1CCCOc2c1cc1CCn3cc(cc3-c1c2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO3/c1-24-18-5-3-15(4-6-18)17-11-20-19-13-22-21(25-9-2-10-26-22)12-16(19)7-8-23(20)14-17/h3-6,11-14H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9042 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.22929	SlogP: 4.81447	Reactive groups: 0

Topological Properties
Globularity: 0.0175276	Sterimol/B1: 2.76436	Sterimol/B2: 3.16543	Sterimol/B3: 4.17002
Sterimol/B4: 6.23911	Sterimol/L: 19.6553

Surface and Volume Properties
Accessible surface: 615.867	Positive charged surface: 431.743	Negative charged surface: 184.124	Volume: 340.5
Hydrophobic surface: 561.087	Hydrophilic surface: 54.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.