MMsINC Database Search


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MMsINC code: MMs00668709

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C23H21NO3/c25-21(16-18-10-4-1-5-11-18)24-17-22(26)27-23(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23H,16-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4388 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.53645	SlogP: 3.77357	Reactive groups: 1

Topological Properties
Globularity: 0.0641802	Sterimol/B1: 3.21105	Sterimol/B2: 4.4234	Sterimol/B3: 4.83053
Sterimol/B4: 6.63315	Sterimol/L: 18.5875

Surface and Volume Properties
Accessible surface: 677.963	Positive charged surface: 391.083	Negative charged surface: 286.881	Volume: 360.125
Hydrophobic surface: 599.601	Hydrophilic surface: 78.362

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.