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MMsINC code: MMs02262683

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(=O)CCc1n2c(CCC2)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-20(25)14-13-19-22(17-10-5-2-6-11-17)21(16-8-3-1-4-9-16)18-12-7-15-23(18)19/h1-6,8-11H,7,12-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.132 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.17914	SlogP: 5.05184	Reactive groups: 0

Topological Properties
Globularity: 0.144942	Sterimol/B1: 3.37196	Sterimol/B2: 4.09538	Sterimol/B3: 6.66611
Sterimol/B4: 6.9757	Sterimol/L: 15.3407

Surface and Volume Properties
Accessible surface: 594.864	Positive charged surface: 379.126	Negative charged surface: 215.738	Volume: 335.875
Hydrophobic surface: 488.809	Hydrophilic surface: 106.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02262684
NCID-ZINC01612272