MMsINC Database Search


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MMsINC code: MMs00607799

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)NCc1ccccc1)/c1ccccc1

InChI:

InChI=1/C23H21NO2/c1-26-21-14-12-18(13-15-21)16-22(20-10-6-3-7-11-20)23(25)24-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,24,25)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3981 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.6326	SlogP: 4.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0657954	Sterimol/B1: 3.71216	Sterimol/B2: 3.78542	Sterimol/B3: 5.07035
Sterimol/B4: 5.34852	Sterimol/L: 18.7293

Surface and Volume Properties
Accessible surface: 629.682	Positive charged surface: 402.674	Negative charged surface: 227.008	Volume: 351.75
Hydrophobic surface: 577.812	Hydrophilic surface: 51.87

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.