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MMsINC code: MMs03375086

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

O(CCN)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.242 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.62391	SlogP: 5.21049	Reactive groups: 0

Topological Properties
Globularity: 0.0982561	Sterimol/B1: 2.37335	Sterimol/B2: 2.7263	Sterimol/B3: 5.33526
Sterimol/B4: 9.1795	Sterimol/L: 17.9217

Surface and Volume Properties
Accessible surface: 631.67	Positive charged surface: 431.824	Negative charged surface: 199.845	Volume: 368.25
Hydrophobic surface: 544.889	Hydrophilic surface: 86.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03375087
PUBCHEM-ZINC05761746