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MMsINC code: MMs00913843

Type: Neutral
Formula: C₂₅H₂₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C1CCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C25H29NO2/c1-18-12-13-19(2)24(16-18)28-15-14-26-17-22(21-10-6-7-11-23(21)26)25(27)20-8-4-3-5-9-20/h6-7,10-13,16-17,20H,3-5,8-9,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6716 kcal/mol

Physical Properties
Molecular Weight: 375.512 g/mol	logS: -6.20733	SlogP: 6.36654	Reactive groups: 0

Topological Properties
Globularity: 0.136765	Sterimol/B1: 1.969	Sterimol/B2: 4.13101	Sterimol/B3: 7.72106
Sterimol/B4: 8.23603	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 699	Positive charged surface: 457.462	Negative charged surface: 236.155	Volume: 392.875
Hydrophobic surface: 670.092	Hydrophilic surface: 28.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00913844
CHEMDIV-ZINC03648865