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MMsINC code: MMs03542119

Type: Neutral
Formula: C₂₆H₂₅NO₂

SMILES:

O(CCN1CC1)c1ccc(cc1)C=1c2c(cc(O)cc2)CCC=1c1ccccc1

InChI:

InChI=1/C26H25NO2/c28-22-9-13-25-21(18-22)8-12-24(19-4-2-1-3-5-19)26(25)20-6-10-23(11-7-20)29-17-16-27-14-15-27/h1-7,9-11,13,18,28H,8,12,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.681 kcal/mol

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -5.84709	SlogP: 4.80916	Reactive groups: 1

Topological Properties
Globularity: 0.0682039	Sterimol/B1: 2.39085	Sterimol/B2: 3.47551	Sterimol/B3: 3.74441
Sterimol/B4: 11.1984	Sterimol/L: 16.961

Surface and Volume Properties
Accessible surface: 683.523	Positive charged surface: 443.999	Negative charged surface: 239.524	Volume: 392.875
Hydrophobic surface: 619.819	Hydrophilic surface: 63.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03542120
PUBCHEM-ZINC06096024