MMsINC Database Search


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MMsINC code: MMs00637269

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1)C

InChI:

InChI=1/C23H21NO3/c1-27-23(26)19-11-7-12-20(16-19)24-22(25)21-13-6-5-10-18(21)15-14-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.881 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.2279	SlogP: 4.51064	Reactive groups: 0

Topological Properties
Globularity: 0.100612	Sterimol/B1: 2.51726	Sterimol/B2: 5.62453	Sterimol/B3: 5.95506
Sterimol/B4: 7.97591	Sterimol/L: 15.5345

Surface and Volume Properties
Accessible surface: 641.787	Positive charged surface: 387.398	Negative charged surface: 254.389	Volume: 359.125
Hydrophobic surface: 590.181	Hydrophilic surface: 51.606

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.