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MMsINC code: MMs02006539

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(=O)c1ccc(-n2c3c(CCCC3)c(-c3ccccc3)c2C)cc1

InChI:

InChI=1/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9457 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.34395	SlogP: 5.02966	Reactive groups: 0

Topological Properties
Globularity: 0.0887846	Sterimol/B1: 1.969	Sterimol/B2: 3.52773	Sterimol/B3: 3.54607
Sterimol/B4: 8.55187	Sterimol/L: 17.0894

Surface and Volume Properties
Accessible surface: 587.201	Positive charged surface: 376.771	Negative charged surface: 210.43	Volume: 334.125
Hydrophobic surface: 483.124	Hydrophilic surface: 104.077

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

MMs02006540
IFLAB-ZINC03893576