MMsINC Database Search


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MMsINC code: MMs00094225

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H21NO2/c1-15-13-16(2)21(17(3)14-15)22(25)18-9-11-19(12-10-18)23(26)24-20-7-5-4-6-8-20/h4-14H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.047 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.84944	SlogP: 5.09516	Reactive groups: 0

Topological Properties
Globularity: 0.0844354	Sterimol/B1: 2.27534	Sterimol/B2: 4.0029	Sterimol/B3: 5.29819
Sterimol/B4: 7.54768	Sterimol/L: 18.9627

Surface and Volume Properties
Accessible surface: 621.302	Positive charged surface: 345.519	Negative charged surface: 275.783	Volume: 348.75
Hydrophobic surface: 561.402	Hydrophilic surface: 59.9

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: no related molecules available.