MMsINC Database Search


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MMsINC code: MMs00640206

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.378 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.32245	SlogP: 4.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0828664	Sterimol/B1: 3.88735	Sterimol/B2: 3.91717	Sterimol/B3: 4.10377
Sterimol/B4: 6.09162	Sterimol/L: 19.6783

Surface and Volume Properties
Accessible surface: 647.1	Positive charged surface: 406.714	Negative charged surface: 240.386	Volume: 357.625
Hydrophobic surface: 578.993	Hydrophilic surface: 68.107

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.