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MMsINC code: MMs00832253

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1cccc(C)c1C

InChI:

InChI=1/C22H23NO2/c1-15-7-9-18(10-8-15)21-13-11-19(12-14-22(24)25)23(21)20-6-4-5-16(2)17(20)3/h4-11,13H,12,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.753 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.11517	SlogP: 5.08673	Reactive groups: 0

Topological Properties
Globularity: 0.137893	Sterimol/B1: 3.40238	Sterimol/B2: 5.12086	Sterimol/B3: 5.68492
Sterimol/B4: 5.79273	Sterimol/L: 16.2533

Surface and Volume Properties
Accessible surface: 592.033	Positive charged surface: 353.735	Negative charged surface: 238.298	Volume: 344.875
Hydrophobic surface: 487.485	Hydrophilic surface: 104.548

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

MMs00832254
CHEMDIV-ZINC00094833