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MMsINC code: MMs00543444

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C23H25NO2/c1-2-3-7-18-10-12-20(13-11-18)24-21(15-17-23(25)26)14-16-22(24)19-8-5-4-6-9-19/h4-6,8-14,16H,2-3,7,15,17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2303 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.02644	SlogP: 5.50404	Reactive groups: 0

Topological Properties
Globularity: 0.0726848	Sterimol/B1: 3.55517	Sterimol/B2: 3.79325	Sterimol/B3: 6.4525
Sterimol/B4: 7.97469	Sterimol/L: 15.8413

Surface and Volume Properties
Accessible surface: 641.993	Positive charged surface: 400.78	Negative charged surface: 241.212	Volume: 364.375
Hydrophobic surface: 512.95	Hydrophilic surface: 129.043

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

MMs00543445
CHEMBLOCK-ZINC04140736